Mrv1652305152105012D
22 25 0 0 0 0 999 V2000
-0.9660 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 -1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0 0 0 0
7 6 2 0 0 0 0
8 6 1 0 0 0 0
12 2 1 0 0 0 0
12 9 1 0 0 0 0
12 11 1 0 0 0 0
13 7 1 0 0 0 0
14 9 1 0 0 0 0
14 13 1 0 0 0 0
15 10 1 0 0 0 0
16 8 2 0 0 0 0
17 10 1 0 0 0 0
17 14 1 0 0 0 0
18 13 2 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 15 2 0 0 0 0
20 3 1 0 0 0 0
20 4 1 0 0 0 0
20 5 1 0 0 0 0
20 19 1 0 0 0 0
21 11 1 0 0 0 0
21 17 1 0 0 0 0
22 16 1 0 0 0 0
22 19 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0011041
> <DATABASE_NAME>
MIME
> <SMILES>
CC1CNC2CC3=C(NC4=CC=CC(C2C1)=C34)C(C)(C)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2/c1-5-20(3,4)19-15-10-17-14(9-12(2)11-21-17)13-7-6-8-16(22-19)18(13)15/h5-8,12,14,17,21-22H,1,9-11H2,2-4H3
> <INCHI_KEY>
SLFZXXWNPFCZSH-UHFFFAOYSA-N
> <FORMULA>
C20H26N2
> <MOLECULAR_WEIGHT>
294.442
> <EXACT_MASS>
294.209598845
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
35.49923709570194
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene
> <ALOGPS_LOGP>
4.62
> <JCHEM_LOGP>
4.325292927666668
> <ALOGPS_LOGS>
-5.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.750579285609717
> <JCHEM_PKA_STRONGEST_BASIC>
10.385852792536445
> <JCHEM_POLAR_SURFACE_AREA>
27.82
> <JCHEM_REFRACTIVITY>
93.1284
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-10-(2-methylbut-3-en-2-yl)-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene
> <JCHEM_VEBER_RULE>
1
$$$$