UCSF

ZINC62939768

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-ethoxy-aniline 3-[[(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) 1.73 6.84 -29.44 3 4 1 43 290.431 4 ↓
Mid Mid (pH 6-8) 1.73 6.42 -30.63 3 4 1 43 290.431 4 ↓
Lo Low (pH 4.5-6) 1.73 8.39 -99.61 4 4 2 44 291.439 4 ↓

Activity (Go SEA)

Rings

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

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