UCSF

ZINC53446130

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 21st, 2010 17 No

Popular Name: N-[(3-methyl-2-thienyl)methyl]-2-(1,4-thiazepan-4-yl)ethanamine N-[(3-methyl-2-thienyl)methyl]-2…

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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) 2.46 6.48 -44.14 2 2 1 20 271.475 5 ↓
Hi High (pH 8-9.5) 2.46 5.13 -3.23 1 2 0 15 270.467 5 ↓
Mid Mid (pH 6-8) 2.46 7.15 -37.92 2 2 1 16 271.475 5 ↓
Lo Low (pH 4.5-6) 2.46 8.5 -124.44 3 2 2 21 272.483 5 ↓

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

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