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CHEMBRIDGE-ZINC00434530

 MMsINC code: MMs00613991
Type: Neutral
Formula: C19H18N2O2
SMILES:   Oc1ccc(NC(=O)\C(=C/c2ccc(cc2)C(C)C)\C#N)cc1
InChI:   InChI=1/C19H18N2O2/c1-13(2)15-5-3-14(4-6-15)11-16(12-20)19(23)21-17-7-9-18(22)10-8-17/h3-11,13,22H,1-2H3,(H,21,23)/b16-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -5.39006  SlogP: 4.06128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844764  Sterimol/B1: 2.71299  Sterimol/B2: 2.9501  Sterimol/B3: 3.9484
  Sterimol/B4: 9.4911  Sterimol/L: 13.9109 
 
 Surface and Volume Properties
  Accessible surface: 572.616  Positive charged surface: 347.654  Negative charged surface: 224.963  Volume: 304.375
  Hydrophobic surface: 392.093  Hydrophilic surface: 180.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.