UCSF

ZINC62942020

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]-1-(2-bromophenyl)propan-1- (1S)-3-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 1.04 7.61 -31.77 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.04 5.65 -3.35 2 3 0 32 352.32 4 ↓
Hi High (pH 8-9.5) 1.04 7.18 -31.08 3 3 1 34 353.328 4 ↓
Hi High (pH 8-9.5) 1.04 5.93 -47.26 3 3 1 34 353.328 4 ↓
Mid Mid (pH 6-8) 1.04 7.5 -91.69 4 3 2 35 354.336 4 ↓
Lo Low (pH 4.5-6) 1.04 9.43 -208.29 5 3 3 37 355.344 4 ↓
Lo Low (pH 4.5-6) 1.04 9.11 -105.13 4 3 2 35 354.336 4 ↓

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

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