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PUBCHEM-ZINC03310547

 MMsINC code: MMs03011547
Type: Neutral
Formula: C22H14N4O2
SMILES:   O=C(N(C(=O)c1ccc(cc1)C#N)c1nc(ccc1)C)c1ccc(cc1)C#N
InChI:   InChI=1/C22H14N4O2/c1-15-3-2-4-20(25-15)26(21(27)18-9-5-16(13-23)6-10-18)22(28)19-11-7-17(14-24)8-12-19/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.38 g/mol  logS: -5.47246  SlogP: 3.62059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889417  Sterimol/B1: 2.44802  Sterimol/B2: 2.47315  Sterimol/B3: 5.48956
  Sterimol/B4: 8.03955  Sterimol/L: 17.94 
 
 Surface and Volume Properties
  Accessible surface: 593.513  Positive charged surface: 301.37  Negative charged surface: 292.143  Volume: 340.75
  Hydrophobic surface: 371.114  Hydrophilic surface: 222.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.