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PUBCHEM-ZINC03757240

 MMsINC code: MMs03071788
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(C)C)-c1ncccc1
InChI:   InChI=1/C18H16N2O2/c1-11(2)12-6-7-15-13(9-12)14(18(21)22)10-17(20-15)16-5-3-4-8-19-16/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)=81.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.55302  SlogP: 4.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319752  Sterimol/B1: 2.37751  Sterimol/B2: 3.77302  Sterimol/B3: 4.87054
  Sterimol/B4: 6.92062  Sterimol/L: 16.256 
 
 Surface and Volume Properties
  Accessible surface: 531.956  Positive charged surface: 335.259  Negative charged surface: 191.412  Volume: 284.625
  Hydrophobic surface: 371.697  Hydrophilic surface: 160.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03071789
PUBCHEM-ZINC03757240