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CHEMDIV-ZINC06835218

 MMsINC code: MMs01045164
Type: Neutral
Formula: C16H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C16H20N2O2/c1-11-7-12(2)10-18(9-11)16(19)8-14-13-5-3-4-6-15(13)20-17-14/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.29013  SlogP: 2.87477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143425  Sterimol/B1: 2.15556  Sterimol/B2: 3.01804  Sterimol/B3: 5.50492
  Sterimol/B4: 5.86457  Sterimol/L: 13.9555 
 
 Surface and Volume Properties
  Accessible surface: 503.536  Positive charged surface: 323.146  Negative charged surface: 176.099  Volume: 273.625
  Hydrophobic surface: 415.572  Hydrophilic surface: 87.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.