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IBS-ZINC02441614

 MMsINC code: MMs01865655
Type: Neutral
Formula: C19H17N3O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1[nH]nc(c1)-c1cc(ccc1O)C
InChI:   InChI=1/C19H17N3O4/c1-11-2-4-16(23)13(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)=69.8535 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: 0.0296219  Sterimol/B1: 2.28865  Sterimol/B2: 3.60468  Sterimol/B3: 3.96474
  Sterimol/B4: 6.92912  Sterimol/L: 19.6817 
 
 Surface and Volume Properties
  Accessible surface: 609.329  Positive charged surface: 376.835  Negative charged surface: 232.494  Volume: 321.75
  Hydrophobic surface: 410.281  Hydrophilic surface: 199.048
 
 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.