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PHARMEK-ZINC00292553

 MMsINC code: MMs02617700
Type: Neutral
Formula: C18H16N2O2
SMILES:   O1C(=N\C(=C/c2ccc(N(C)C)cc2)\C1=O)c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-20(2)15-10-8-13(9-11-15)12-16-18(21)22-17(19-16)14-6-4-3-5-7-14/h3-12H,1-2H3/b16-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.98442  SlogP: 3.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00578261  Sterimol/B1: 2.40707  Sterimol/B2: 2.4344  Sterimol/B3: 2.65481
  Sterimol/B4: 8.69659  Sterimol/L: 16.3221 
 
 Surface and Volume Properties
  Accessible surface: 553.533  Positive charged surface: 338.759  Negative charged surface: 214.774  Volume: 287.125
  Hydrophobic surface: 474.099  Hydrophilic surface: 79.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.