UCSF

ZINC62942430

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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) 0.06 3.99 -83.59 4 4 2 45 255.406 3 ↓
Hi High (pH 8-9.5) 0.06 2.43 -40.69 3 4 1 43 254.398 3 ↓
Lo Low (pH 4.5-6) 0.06 5.96 -182.06 5 4 3 46 256.414 3 ↓

Activity (Go SEA)

Rings

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

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