UCSF

ZINC70614358

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2011 16 Yes

Popular Name: (4S)-1-[(3R)-azepan-3-yl]-4-ethyl-azepane (4S)-1-[(3R)-azepan-3-yl]-4-ethy…

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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) 2.78 6.09 -30.64 2 2 1 16 225.4 2 ↓
Hi High (pH 8-9.5) 2.78 4.08 -0.5 1 2 0 15 224.392 2 ↓
Hi High (pH 8-9.5) 2.78 5.35 -37.59 2 2 1 20 225.4 2 ↓
Mid Mid (pH 6-8) 2.78 7.36 -108.58 3 2 2 21 226.408 2 ↓

Activity (Go SEA)

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