UCSF

ZINC67742250

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 14th, 2011 28 Yes

Popular Name: (3S)-N-[[2-(4-methylpiperazin-1-yl)-3-pyridyl]methyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamid (3S)-N-[[2-(4-methylpiperazin-1-…

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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) 0.66 7 -62.99 3 7 1 79 380.472 4 ↓
Hi High (pH 8-9.5) 0.66 4.66 -20.5 2 7 0 78 379.464 4 ↓
Mid Mid (pH 6-8) 0.66 7.49 -127.5 4 7 2 80 381.48 4 ↓
Mid Mid (pH 6-8) 0.66 5.13 -54.39 3 7 1 79 380.472 4 ↓

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

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