UCSF

ZINC13682793

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 No

Popular Name: (5R)-1-(2-dimethylaminoethyl)-4-(2,4-dimethylpyrimidine-5-carbonyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrro (5R)-1-(2-dimethylaminoethyl)-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) -0.46 7.34 -67.94 1 8 0 104 381.436 6 ↓
Hi High (pH 8-9.5) -0.46 4.8 -52.29 0 8 -1 102 380.428 6 ↓
Mid Mid (pH 6-8) -0.02 5.91 -68.44 2 8 1 101 382.444 5 ↓
Mid Mid (pH 6-8) -1.05 7.18 -57.93 1 8 1 98 382.444 6 ↓
Lo Low (pH 4.5-6) -0.02 6.2 -131.28 3 8 2 102 383.452 5 ↓
Lo Low (pH 4.5-6) -1.05 7.47 -117.02 2 8 2 99 383.452 6 ↓

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

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