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CHEMBRIDGE-ZINC00298203

 MMsINC code: MMs00603356
Type: Tautomer
Formula: C22H20N2O2
SMILES:   O(C)c1ccc(\N=C/c2ccc(cc2)\C=N/c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H20N2O2/c1-25-21-11-7-19(8-12-21)23-15-17-3-5-18(6-4-17)16-24-20-9-13-22(26-2)14-10-20/h3-16H,1-2H3/b23-15-,24-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -5.33512  SlogP: 5.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419185  Sterimol/B1: 2.04782  Sterimol/B2: 2.05814  Sterimol/B3: 6.86736
  Sterimol/B4: 9.30083  Sterimol/L: 12.3167 
 
 Surface and Volume Properties
  Accessible surface: 564.641  Positive charged surface: 407.098  Negative charged surface: 157.543  Volume: 341.75
  Hydrophobic surface: 475.319  Hydrophilic surface: 89.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00603355
CHEMBRIDGE-ZINC00298203