UCSF

ZINC69800535

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2011 16 Yes

Popular Name: (2S,3S)-1-ethyl-2-(4-pyridyl)azepan-3-amine (2S,3S)-1-ethyl-2-(4-pyridyl)aze…

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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) 0.78 2.72 -40.32 3 3 1 44 220.34 2 ↓
Hi High (pH 8-9.5) 0.78 4.63 -30.93 3 3 1 43 220.34 2 ↓
Hi High (pH 8-9.5) 0.78 2.58 -2.4 2 3 0 42 219.332 2 ↓
Lo Low (pH 4.5-6) 0.78 4.89 -113.03 4 3 2 45 221.348 2 ↓

Activity (Go SEA)

Rings

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

No pre-computed analogs available. Try a structural similarity search.