Mrv1652310211602532D          

 26 29  0  0  0  0            999 V2000
   -3.9125    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    0.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -1.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6551   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -2.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -3.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -2.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -4.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -0.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12868

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCNC1=NC=C(C)C2=C1C1=C(N2)C=CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)

> <INCHI_KEY>
QROONAIPJKQFMC-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O

> <MOLECULAR_WEIGHT>
348.45

> <EXACT_MASS>
348.195011409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36741495714614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-{[3-(dimethylamino)propyl]amino}-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-5-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
1.9743103085107794

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.187786216513992

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.849151566328064

> <JCHEM_PKA_STRONGEST_BASIC>
10.631325499544525

> <JCHEM_POLAR_SURFACE_AREA>
64.17999999999999

> <JCHEM_REFRACTIVITY>
108.17939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[3-(dimethylamino)propyl]amino}-13-methyl-11,15-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12868

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Intoplicine

> <SYNONYMS>
Intoplicine

$$$$