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CHEMBRIDGE-ZINC00305391

 MMsINC code: MMs00604892
Type: Neutral
Formula: C18H19NO2
SMILES:   O(C)c1ccc(cc1)C(=O)\C=C(/Nc1ccccc1C)\C
InChI:   InChI=1/C18H19NO2/c1-13-6-4-5-7-17(13)19-14(2)12-18(20)15-8-10-16(21-3)11-9-15/h4-12,19H,1-3H3/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -4.07017  SlogP: 4.20222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583967  Sterimol/B1: 2.30341  Sterimol/B2: 2.65408  Sterimol/B3: 4.75727
  Sterimol/B4: 6.61127  Sterimol/L: 17.1057 
 
 Surface and Volume Properties
  Accessible surface: 544.726  Positive charged surface: 340.494  Negative charged surface: 204.233  Volume: 289.25
  Hydrophobic surface: 503.679  Hydrophilic surface: 41.047
 
 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


MMs00604893
CHEMBRIDGE-ZINC00305391