UCSF

ZINC62940351

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Substance Information

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

Popular Name: [4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-ethyl-4-piperidyl]methanamin [4-[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 0.56 6 -177.56 5 4 3 40 283.484 3 ↓
Hi High (pH 8-9.5) 0.56 3.46 -34.69 3 4 1 37 281.468 3 ↓
Hi High (pH 8-9.5) 0.56 4.19 -108.78 4 4 2 39 282.476 3 ↓

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

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