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CHEMBRIDGE-ZINC04318735

 MMsINC code: MMs00768230
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(CC(O\N=C(/N)\c1ccc(OC)cc1)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H22N2O4/c1-13(2)14-4-10-17(11-5-14)24-12-18(22)25-21-19(20)15-6-8-16(23-3)9-7-15/h4-11,13H,12H2,1-3H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -5.55979  SlogP: 3.0611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126621  Sterimol/B1: 2.37418  Sterimol/B2: 4.2039  Sterimol/B3: 4.85611
  Sterimol/B4: 4.87377  Sterimol/L: 22.0547 
 
 Surface and Volume Properties
  Accessible surface: 649.262  Positive charged surface: 431.801  Negative charged surface: 217.461  Volume: 335.125
  Hydrophobic surface: 483.43  Hydrophilic surface: 165.832
 
 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.