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ENAMINE-ZINC03426885

 MMsINC code: MMs01435124
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C18H16N2O2/c1-12-8-9-14(10-13(12)2)17-16(18(21)22)11-20(19-17)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.85121  SlogP: 3.85434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235156  Sterimol/B1: 2.48739  Sterimol/B2: 3.69907  Sterimol/B3: 4.44332
  Sterimol/B4: 6.82511  Sterimol/L: 15.9853 
 
 Surface and Volume Properties
  Accessible surface: 548.555  Positive charged surface: 295.09  Negative charged surface: 253.465  Volume: 288
  Hydrophobic surface: 434.695  Hydrophilic surface: 113.86
 
 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


MMs01435125
ENAMINE-ZINC03426885