UCSF

ZINC70301484

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 9th, 2011 18 Yes

Popular Name: (2S,3R)-1-tert-butyl-2-(4-pyridyl)azepan-3-amine (2S,3R)-1-tert-butyl-2-(4-pyridy…

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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) 1.59 4.44 -32.94 3 3 1 43 248.394 2 ↓
Hi High (pH 8-9.5) 1.59 2.33 -2.97 2 3 0 42 247.386 2 ↓
Hi High (pH 8-9.5) 1.59 3.36 -39.96 3 3 1 44 248.394 2 ↓
Lo Low (pH 4.5-6) 1.59 4.62 -111.17 4 3 2 45 249.402 2 ↓

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Rings

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

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