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CHEMBRIDGE-ZINC00298203

 MMsINC code: MMs00603355
Type: Neutral
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)=97.3155 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: 0.017353  Sterimol/B1: 2.89353  Sterimol/B2: 3.79503  Sterimol/B3: 3.86213
  Sterimol/B4: 3.90117  Sterimol/L: 24.4848 
 
 Surface and Volume Properties
  Accessible surface: 671.588  Positive charged surface: 452.353  Negative charged surface: 219.234  Volume: 350.25
  Hydrophobic surface: 617.926  Hydrophilic surface: 53.662
 
 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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Ions/Tautomers related molecules


MMs00603356
CHEMBRIDGE-ZINC00298203