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CHEMDIV-ZINC01395272

 MMsINC code: MMs00865496
Type: Neutral
Formula: C17H16N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C17H16N2O2/c1-12-6-8-13(9-7-12)11-18-17(20)10-15-14-4-2-3-5-16(14)21-19-15/h2-9H,10-11H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.48025  SlogP: 3.26149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314213  Sterimol/B1: 2.63481  Sterimol/B2: 3.78905  Sterimol/B3: 3.86723
  Sterimol/B4: 4.89044  Sterimol/L: 17.7544 
 
 Surface and Volume Properties
  Accessible surface: 549.897  Positive charged surface: 314.811  Negative charged surface: 231.762  Volume: 277.375
  Hydrophobic surface: 476.66  Hydrophilic surface: 73.237
 
 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.