UCSF

ZINC62942715

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: [2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-tert-butyl-thiazol-5-yl]meth [2-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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) 3.02 8.05 -89.73 4 4 2 48 310.511 3 ↓
Hi High (pH 8-9.5) 3.02 6.09 -5.67 2 4 0 45 308.495 3 ↓
Mid Mid (pH 6-8) 3.02 7.74 -37.05 3 4 1 47 309.503 3 ↓

Activity (Go SEA)

Rings

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

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