UCSF

ZINC62942424

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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) 0.61 5.56 -82.83 3 6 2 55 294.447 6 ↓
Hi High (pH 8-9.5) 0.61 4 -41.9 2 6 1 54 293.439 6 ↓
Lo Low (pH 4.5-6) 0.61 7.48 -178.31 4 6 3 56 295.455 6 ↓

Activity (Go SEA)

Rings

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

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