UCSF

ZINC62940909

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 19th, 2011 18 Yes

Popular Name: (9aS)-2-(2-piperazin-1-ylethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-(2-piperazin-1-ylethyl)-…

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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) 0.22 3.23 -76.66 3 4 2 28 254.422 3 ↓
Mid Mid (pH 6-8) 0.22 2.9 -88.75 3 4 2 28 254.422 3 ↓
Mid Mid (pH 6-8) 0.22 0.9 -37.63 2 4 1 26 253.414 3 ↓
Lo Low (pH 4.5-6) 0.22 5.28 -172.5 4 4 3 29 255.43 3 ↓

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Rings

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

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