UCSF

ZINC20217849

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 19 Yes

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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Download: MOL2 SDF SMILES Flexibase

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) 2.40 7.34 -100.07 3 4 2 41 267.417 1 ↓
Hi High (pH 8-9.5) 2.40 5.35 -36.67 2 4 1 40 266.409 1 ↓
Hi High (pH 8-9.5) 2.40 6.25 -48.33 2 4 1 37 266.409 1 ↓
Hi High (pH 8-9.5) 2.40 4.27 -8.63 1 4 0 36 265.401 1 ↓

Activity (Go SEA)

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