UCSF

ZINC69800570

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 30th, 2011 15 Yes

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

Find On: PubMed — Wikipedia — Google

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) 1.66 3.69 -35.97 3 2 1 31 225.381 2 ↓
Mid Mid (pH 6-8) 1.66 3.21 -1.24 2 2 0 29 224.373 2 ↓
Mid Mid (pH 6-8) 1.66 5.16 -29.56 3 2 1 30 225.381 2 ↓
Lo Low (pH 4.5-6) 1.66 5.5 -102.87 4 2 2 32 226.389 2 ↓

Activity (Go SEA)

Rings

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

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