UCSF

ZINC62942184

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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-(4-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) 2.79 7.2 -32.88 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.79 7.59 -39.38 2 3 1 28 354.312 4 ↓
Hi High (pH 8-9.5) 2.79 5.62 -4.19 1 3 0 27 353.304 4 ↓
Lo Low (pH 4.5-6) 2.79 9.12 -110.33 3 3 2 29 355.32 4 ↓

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

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