UCSF

ZINC62942085

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: (1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-isopropyl- (1R,2S,4R)-2-[[(9aR)-1,3,4,5,7,8…

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) 3.05 7.75 -89.59 4 3 2 35 295.515 3 ↓
Hi High (pH 8-9.5) 3.05 6.18 -44.92 3 3 1 34 294.507 3 ↓
Lo Low (pH 4.5-6) 3.05 9.39 -209.59 5 3 3 37 296.523 3 ↓

Activity (Go SEA)

Rings

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

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