UCSF

ZINC62941497

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 17 Yes

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

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 0.35 2.47 -30.84 2 4 1 37 241.355 1 ↓
Mid Mid (pH 6-8) 0.35 2.11 -32.06 2 4 1 37 241.355 1 ↓
Lo Low (pH 4.5-6) 0.35 4.01 -100.27 3 4 2 38 242.363 1 ↓

Activity (Go SEA)

Rings

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

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