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PUBCHEM-ZINC05257266

 MMsINC code: MMs03228460
Type: Neutral
Formula: C20H18N2O3
SMILES:   O(C)c1cc(ccc1OC)\C=N\NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H18N2O3/c1-24-18-11-10-14(12-19(18)25-2)13-21-22-20(23)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,1-2H3,(H,22,23)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -5.51679  SlogP: 3.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0033657  Sterimol/B1: 2.25814  Sterimol/B2: 2.39927  Sterimol/B3: 2.59868
  Sterimol/B4: 7.7907  Sterimol/L: 18.5798 
 
 Surface and Volume Properties
  Accessible surface: 625.184  Positive charged surface: 408.973  Negative charged surface: 204.87  Volume: 324.5
  Hydrophobic surface: 537.32  Hydrophilic surface: 87.864
 
 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.