UCSF

ZINC62940966

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 20 Yes

Popular Name: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-chloro-benzamidine 2-[(9aR)-1,3,4,5,7,8,9,9a-octahy…

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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) 1.58 7.7 -85.56 5 4 2 59 294.83 2 ↓
Hi High (pH 8-9.5) 1.58 7.17 -2.63 3 4 0 56 292.814 2 ↓
Hi High (pH 8-9.5) 1.58 6.13 -32.39 4 4 1 58 293.822 2 ↓
Mid Mid (pH 6-8) 1.58 8.72 -31.81 4 4 1 58 293.822 2 ↓

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Rings

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

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