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CHEMBRIDGE-ZINC04707137

 MMsINC code: MMs00779368
Type: Neutral
Formula: C18H17NO2
SMILES:   O=C(C)c1ccc(N\C=C\C(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H17NO2/c1-13-3-5-16(6-4-13)18(21)11-12-19-17-9-7-15(8-10-17)14(2)20/h3-12,19H,1-2H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -4.33935  SlogP: 4.00612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00328454  Sterimol/B1: 2.27547  Sterimol/B2: 2.51463  Sterimol/B3: 4.1793
  Sterimol/B4: 4.32476  Sterimol/L: 18.9822 
 
 Surface and Volume Properties
  Accessible surface: 559.375  Positive charged surface: 285.339  Negative charged surface: 274.035  Volume: 281.875
  Hydrophobic surface: 464.515  Hydrophilic surface: 94.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00779369
CHEMBRIDGE-ZINC04707137