UCSF

ZINC53313746

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 37 No

Popular Name: N'-[(4aS,5S)-4-cyano-1-oxo-2-phenyl-5-pyrrolidin-1-yl-4a,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-3- N'-[(4aS,5S)-4-cyano-1-oxo-2-phe…

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) 3.72 15.62 -36.4 1 10 0 124 499.575 6 ↓
Mid Mid (pH 6-8) 3.72 15.52 -34.28 0 10 -1 123 498.567 6 ↓
Lo Low (pH 4.5-6) 3.72 16.03 -44.46 2 10 1 122 500.583 6 ↓

Activity (Go SEA)

Rings

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

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