UCSF

ZINC62940421

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Substance Information

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

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

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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) 0.87 7.01 -28.72 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 6.17 -1.97 2 3 0 32 287.451 4 ↓
Hi High (pH 8-9.5) 0.87 7.74 -29.64 3 3 1 34 288.459 4 ↓
Hi High (pH 8-9.5) 0.87 5.73 -46.74 3 3 1 34 288.459 4 ↓
Mid Mid (pH 6-8) 0.87 8.58 -98.59 4 3 2 35 289.467 4 ↓
Mid Mid (pH 6-8) 0.87 7.3 -90.95 4 3 2 35 289.467 4 ↓

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

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