Mrv1652306131721582D          

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M  END
> <DATABASE_ID>
DB05501

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCCN(CC1=NC2=CC=CC=C2N1)[C@H]1CCCC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1

> <INCHI_KEY>
WVLHHLRVNDMIAR-IBGZPJMESA-N

> <FORMULA>
C21H27N5

> <MOLECULAR_WEIGHT>
349.482

> <EXACT_MASS>
349.226645889

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.005054385174226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-N-(4-aminobutyl)-N-[(1H-1,3-benzodiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.6122337468833403

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.502338917180023

> <JCHEM_PKA_STRONGEST_BASIC>
10.18208763120126

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
104.4884

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-N-(4-aminobutyl)-N-(1H-1,3-benzodiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05501

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mavorixafor

> <SYNONYMS>
1,4-BUTANEDIAMINE, N1-(1H-BENZIMIDAZOL-2-YLMETHYL)-N1-((8S)-5,6,7,8-TETRAHYDRO-8-QUINOLINYL)-; N1-(1H-BENZIMIDAZOL-2-YLMETHYL)-N1-((S)-5,6,7,8-TETRAHYDROQUINOLIN-8-YL)-BUTANE-1,4-DIAMINE

$$$$