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ASINEX-ZINC04217749

 MMsINC code: MMs00318703
Type: Neutral
Formula: C14H14N2O2
SMILES:   OC(=O)c1ccc(nc1)Nc1ccccc1CC
InChI:   InChI=1/C14H14N2O2/c1-2-10-5-3-4-6-12(10)16-13-8-7-11(9-15-13)14(17)18/h3-9H,2H2,1H3,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.70341  SlogP: 3.08577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350683  Sterimol/B1: 2.38299  Sterimol/B2: 2.45725  Sterimol/B3: 3.40051
  Sterimol/B4: 7.07712  Sterimol/L: 13.6964 
 
 Surface and Volume Properties
  Accessible surface: 469.912  Positive charged surface: 289.724  Negative charged surface: 180.188  Volume: 234.875
  Hydrophobic surface: 336.604  Hydrophilic surface: 133.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00318704
ASINEX-ZINC04217749