UCSF

ZINC40433294

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 14 Yes

Popular Name: 1H-azepine-1-ethanamine, N-butylhexahydro- 1H-azepine-1-ethanamine, N-butyl…

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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) 2.63 7.51 -113.46 3 2 2 21 200.37 6 ↓
Mid Mid (pH 6-8) 2.63 5.68 -37.45 2 2 1 20 199.362 6 ↓
Mid Mid (pH 6-8) 2.63 6.17 -31.58 2 2 1 16 199.362 6 ↓

Activity (Go SEA)

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