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PUBCHEM-ZINC01098701

 MMsINC code: MMs02769651
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=N\NC(=O)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C19H20N2O3/c1-14-4-6-15(7-5-14)9-11-19(22)21-20-13-16-8-10-17(23-2)18(12-16)24-3/h4-13H,1-3H3,(H,21,22)/b11-9+,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.61865  SlogP: 3.17572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00312669  Sterimol/B1: 2.37712  Sterimol/B2: 2.51222  Sterimol/B3: 4.51463
  Sterimol/B4: 5.03828  Sterimol/L: 21.384 
 
 Surface and Volume Properties
  Accessible surface: 641.421  Positive charged surface: 423.162  Negative charged surface: 218.259  Volume: 323.25
  Hydrophobic surface: 537.688  Hydrophilic surface: 103.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.