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ENAMINE-ZINC03533502

 MMsINC code: MMs01494987
Type: Neutral
Formula: C18H16N2O2
SMILES:   o1nc(C)c(C(=O)Nc2ccc(cc2)-c2ccccc2)c1C
InChI:   InChI=1/C18H16N2O2/c1-12-17(13(2)22-20-12)18(21)19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -5.05438  SlogP: 4.21074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455677  Sterimol/B1: 2.21254  Sterimol/B2: 2.54636  Sterimol/B3: 4.62712
  Sterimol/B4: 6.92998  Sterimol/L: 17.1892 
 
 Surface and Volume Properties
  Accessible surface: 543.62  Positive charged surface: 271.356  Negative charged surface: 261.469  Volume: 287.625
  Hydrophobic surface: 480.651  Hydrophilic surface: 62.969
 
 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: no related molecules available.