UCSF

ZINC62940502

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 18 Yes

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

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) 1.94 6.77 -85.7 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.94 5.2 -35.56 2 3 1 23 252.426 3 ↓
Hi High (pH 8-9.5) 1.94 6.22 -30.53 2 3 1 20 252.426 3 ↓

Activity (Go SEA)

Rings

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

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