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PUBCHEM-ZINC05530246

 MMsINC code: MMs03299593
Type: Neutral
Formula: C22H20N2O3
SMILES:   Oc1c(cccc1\C=C\C1=NC(=O)NC(=C1)\C=C\c1cccc(C)c1O)C
InChI:   InChI=1/C22H20N2O3/c1-14-5-3-7-16(20(14)25)9-11-18-13-19(24-22(27)23-18)12-10-17-8-4-6-15(2)21(17)26/h3-13,25-26H,1-2H3,(H,23,24,27)/b11-9+,12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -5.10988  SlogP: 4.48934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285601  Sterimol/B1: 2.50598  Sterimol/B2: 2.5192  Sterimol/B3: 4.91345
  Sterimol/B4: 5.42339  Sterimol/L: 21.768 
 
 Surface and Volume Properties
  Accessible surface: 654.294  Positive charged surface: 359.65  Negative charged surface: 294.645  Volume: 351.25
  Hydrophobic surface: 494.86  Hydrophilic surface: 159.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.