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CHEMDIV-ZINC06836442

 MMsINC code: MMs01045197
Type: Neutral
Formula: C17H16N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(CC)c1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-2-19(13-8-4-3-5-9-13)17(20)12-15-14-10-6-7-11-16(14)21-18-15/h3-11H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=78.2214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.28351  SlogP: 3.42337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139393  Sterimol/B1: 2.36272  Sterimol/B2: 3.6094  Sterimol/B3: 4.25984
  Sterimol/B4: 7.29264  Sterimol/L: 14.6405 
 
 Surface and Volume Properties
  Accessible surface: 523.687  Positive charged surface: 287.386  Negative charged surface: 232.712  Volume: 275.875
  Hydrophobic surface: 456.867  Hydrophilic surface: 66.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.