Mrv1909 02092020182D          

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M  END
> <DATABASE_ID>
DB02102

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(CN2[C@H](CC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](CC3=CC=CC=C3)N(CC3=CC(N)=CC=C3)C2=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
KYRSNWPSSXSNEP-ZRTHHSRSSA-N

> <FORMULA>
C33H36N4O3

> <MOLECULAR_WEIGHT>
536.6639

> <EXACT_MASS>
536.278741038

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003361035962207138

> <JCHEM_AVERAGE_POLARIZABILITY>
57.44798025521008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
4.035572685

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.652882913056612

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.229703203444783

> <JCHEM_PKA_STRONGEST_BASIC>
4.437112091840668

> <JCHEM_POLAR_SURFACE_AREA>
116.05

> <JCHEM_REFRACTIVITY>
159.387

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mozenavir

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02102

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00197; DB02886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mozenavir

> <SYNONYMS>
Mozenavir; Mozénavir; Mozenavirum

$$$$