UCSF

ZINC62940154

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Substance Information

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

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

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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) 1.98 6.6 -94.6 4 3 2 35 267.461 2 ↓
Hi High (pH 8-9.5) 1.98 5.02 -43.24 3 3 1 34 266.453 2 ↓
Lo Low (pH 4.5-6) 1.98 7.58 -207.05 5 3 3 37 268.469 2 ↓

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

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