UCSF

ZINC62942071

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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) 1.63 8.03 -36.95 2 3 1 20 288.459 5 ↓
Hi High (pH 8-9.5) 1.63 7.17 -40.66 2 3 1 23 288.459 5 ↓
Mid Mid (pH 6-8) 1.63 8.74 -86.24 3 3 2 24 289.467 5 ↓
Lo Low (pH 4.5-6) 1.63 9.57 -108.32 3 3 2 21 289.467 5 ↓
Lo Low (pH 4.5-6) 1.63 10.67 -205.54 4 3 3 25 290.475 5 ↓

Activity (Go SEA)

Rings

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

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