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PUBCHEM-ZINC04007398

 MMsINC code: MMs03086912
Type: Tautomer
Formula: C22H16N2O2
SMILES:   O=C(\C=C/c1ncccc1)c1ccc(cc1)C(=O)\C=C/c1ncccc1
InChI:   InChI=1/C22H16N2O2/c25-21(13-11-19-5-1-3-15-23-19)17-7-9-18(10-8-17)22(26)14-12-20-6-2-4-16-24-20/h1-16H/b13-11-,14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -4.3317  SlogP: 4.2688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311411  Sterimol/B1: 2.71516  Sterimol/B2: 3.26831  Sterimol/B3: 3.996
  Sterimol/B4: 4.6935  Sterimol/L: 20.3077 
 
 Surface and Volume Properties
  Accessible surface: 613.833  Positive charged surface: 353.74  Negative charged surface: 260.093  Volume: 333.875
  Hydrophobic surface: 562.307  Hydrophilic surface: 51.526
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03086911
PUBCHEM-ZINC04007398