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PUBCHEM-ZINC01018170

 MMsINC code: MMs02758160
Type: Neutral
Formula: C17H16N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C17H16N2O2/c1-11-7-8-13(9-12(11)2)18-17(20)10-15-14-5-3-4-6-16(14)21-19-15/h3-9H,10H2,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -5.01013  SlogP: 3.62581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936189  Sterimol/B1: 2.9029  Sterimol/B2: 2.90878  Sterimol/B3: 5.28161
  Sterimol/B4: 5.4362  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 532.761  Positive charged surface: 302.58  Negative charged surface: 227.092  Volume: 276.25
  Hydrophobic surface: 467.89  Hydrophilic surface: 64.871
 
 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.