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PUBCHEM-ZINC04662915

 MMsINC code: MMs03149267
Type: Tautomer
Formula: C16H16N2O
SMILES:   O=C(\C=C/Nc1nccc(c1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H16N2O/c1-12-3-5-14(6-4-12)15(19)8-10-18-16-11-13(2)7-9-17-16/h3-11H,1-2H3,(H,17,18)/b10-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.317 g/mol  logS: -3.55412  SlogP: 3.50694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00590586  Sterimol/B1: 2.39139  Sterimol/B2: 2.51459  Sterimol/B3: 3.55052
  Sterimol/B4: 4.73252  Sterimol/L: 17.2839 
 
 Surface and Volume Properties
  Accessible surface: 519.031  Positive charged surface: 302.824  Negative charged surface: 216.208  Volume: 259.75
  Hydrophobic surface: 455.986  Hydrophilic surface: 63.045
 
 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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Parent related molecule:


MMs03149266
PUBCHEM-ZINC04662915