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IBS-ZINC02342254

 MMsINC code: MMs01837696
Type: Neutral
Formula: C19H17N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1n[nH]c(c1)-c1ccc(cc1O)C
InChI:   InChI=1/C19H17N3O4/c1-11-2-4-13(16(23)6-11)14-8-15(22-21-14)19(24)20-9-12-3-5-17-18(7-12)26-10-25-17/h2-8,23H,9-10H2,1H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=80.9351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -4.35012  SlogP: 3.01582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353511  Sterimol/B1: 3.45169  Sterimol/B2: 4.03184  Sterimol/B3: 4.32778
  Sterimol/B4: 4.50178  Sterimol/L: 20.629 
 
 Surface and Volume Properties
  Accessible surface: 622.054  Positive charged surface: 385.116  Negative charged surface: 236.938  Volume: 320.25
  Hydrophobic surface: 417.169  Hydrophilic surface: 204.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.