UCSF

ZINC62942684

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 21 Yes

Popular Name: N-[[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]thiazol-5-yl]methyl]-2-methy N-[[2-[(9aR)-1,3,4,5,7,8,9,9a-oc…

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) 2.63 9.31 -79.83 3 4 2 37 310.511 4 ↓
Hi High (pH 8-9.5) 2.63 6.47 -5.17 1 4 0 31 308.495 4 ↓
Mid Mid (pH 6-8) 2.63 7.72 -34.81 2 4 1 36 309.503 4 ↓

Activity (Go SEA)

Rings

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

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