UCSF

ZINC36160004

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 31 Yes

Popular Name: (3S)-N-(3-chloro-2-methyl-phenyl)-1-[(4R)-4,6,7,8,9,10-hexahydro-3H-purino[9,8-a]azepin-4-yl]piperid (3S)-N-(3-chloro-2-methyl-phenyl…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.70 10.31 -13.51 2 7 0 75 440.979 3 ↓
Mid Mid (pH 6-8) 3.70 10.7 -31.6 3 7 1 76 441.987 3 ↓
Lo Low (pH 4.5-6) 3.70 12.82 -102.2 4 7 2 77 442.995 3 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )