448202
  -OEChem-10051722013D

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M  END
> <DATABASE_ID>
DB04011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VMCOQLKKSNQANE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)C1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)

> <INCHI_KEY>
VMCOQLKKSNQANE-UHFFFAOYSA-N

> <FORMULA>
C27H29N7

> <MOLECULAR_WEIGHT>
451.5661

> <EXACT_MASS>
451.248443963

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.946946426713291

> <JCHEM_AVERAGE_POLARIZABILITY>
54.88385674049175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethyl-4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
4.658509977

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.140015719395224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.29778951780694

> <JCHEM_PKA_STRONGEST_BASIC>
7.874539187043461

> <JCHEM_POLAR_SURFACE_AREA>
67.08

> <JCHEM_REFRACTIVITY>
158.98949999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$