UCSF

ZINC64979030

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2011 33 Yes

Popular Name: 2-[4-[2-(4-methylanilino)-2-oxo-ethyl]piperazin-1-yl]-5-(pentanoylamino)pyridine-3-carboxylic 2-[4-[2-(4-methylanilino)-2-oxo-…

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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) 3.44 9.44 -69.04 3 9 0 119 453.543 9 ↓
Mid Mid (pH 6-8) 3.44 8.97 -73.99 2 9 -1 118 452.535 9 ↓
Lo Low (pH 4.5-6) 3.44 11.14 -77.2 3 9 0 119 453.543 9 ↓
Lo Low (pH 4.5-6) 3.44 11.61 -106.74 4 9 1 120 454.551 9 ↓

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Rings

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

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