UCSF

ZINC67983282

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 19th, 2011 25 Yes

Popular Name: (3S)-3-hydroxy-1-(m-tolylmethyl)-3-[[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]methyl]piperi (3S)-3-hydroxy-1-(m-tolylmethyl)…

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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) -0.30 2.13 -15.1 4 8 0 114 345.403 6 ↓
Lo Low (pH 4.5-6) -0.30 2.46 -58.49 5 8 1 119 346.411 6 ↓
Lo Low (pH 4.5-6) 0.16 -0.43 -69.77 4 8 0 122 345.403 6 ↓

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

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