UCSF

ZINC36777686

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 14th, 2009 19 Yes

Popular Name: N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-N-methyl-1-(2-pyridyl)methanamine N-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 3.14 8.01 -112.14 3 3 2 34 261.413 4 ↓
Hi High (pH 8-9.5) 3.14 6.75 -35.78 2 3 1 29 260.405 4 ↓
Hi High (pH 8-9.5) 3.14 6.01 -29.97 2 3 1 33 260.405 4 ↓
Mid Mid (pH 6-8) 3.14 6.68 -87.49 3 3 2 34 261.413 4 ↓

Activity (Go SEA)

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