UCSF

ZINC04311904

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2005 27 No

Popular Name: 1-(2-dimethylaminoethyl)-4-[(2,4-dimethylthiazol-5-yl)-hydroxy-methylene]-5-(4-pyridyl)pyrrolidine-2 1-(2-dimethylaminoethyl)-4-[(2,4…

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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) 0.22 6.54 -69.14 1 7 0 91 386.477 6 ↓
Hi High (pH 8-9.5) 0.22 4.01 -55.5 0 7 -1 89 385.469 6 ↓
Mid Mid (pH 6-8) 0.22 -1.34 -45.96 2 7 1 87 387.485 6 ↓
Mid Mid (pH 6-8) -0.36 -1.58 -49.7 1 7 1 84 387.485 6 ↓
Lo Low (pH 4.5-6) 0.67 -1 -120.92 3 7 2 89 388.493 5 ↓
Lo Low (pH 4.5-6) 0.22 -1.22 -102.44 3 7 2 89 388.493 6 ↓

Activity (Go SEA)

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