UCSF

ZINC70613547

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2011 15 Yes

Popular Name: (4R)-4-ethyl-1-[(3R)-3-piperidyl]azepane (4R)-4-ethyl-1-[(3R)-3-piperidyl…

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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) 2.27 5.77 -30.09 2 2 1 16 211.373 2 ↓
Hi High (pH 8-9.5) 2.27 5.16 -37.58 2 2 1 20 211.373 2 ↓
Hi High (pH 8-9.5) 2.27 3.79 -0.56 1 2 0 15 210.365 2 ↓
Lo Low (pH 4.5-6) 2.27 7.1 -106.32 3 2 2 21 212.381 2 ↓

Activity (Go SEA)

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