UCSF

ZINC62942381

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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) 1.71 7.25 -77.95 3 4 2 34 297.487 5 ↓
Hi High (pH 8-9.5) 1.71 5.68 -34.23 2 4 1 32 296.479 5 ↓
Lo Low (pH 4.5-6) 1.71 9.21 -177.71 4 4 3 35 298.495 5 ↓

Activity (Go SEA)

Rings

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

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