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CHEMDIV-ZINC06835182

 MMsINC code: MMs01045163
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-/m0/s1

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Potential Energy
Epot(MMFF94)=51.9291 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: 0.144771  Sterimol/B1: 2.70925  Sterimol/B2: 2.73519  Sterimol/B3: 5.76435
  Sterimol/B4: 6.09496  Sterimol/L: 14.2715 
 
 Surface and Volume Properties
  Accessible surface: 496.72  Positive charged surface: 317.255  Negative charged surface: 176.592  Volume: 271.5
  Hydrophobic surface: 409.156  Hydrophilic surface: 87.564
 
 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.