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CHEMDIV-ZINC06838712

 MMsINC code: MMs01045267
Type: Neutral
Formula: C16H20N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CC(CCC1)C
InChI:   InChI=1/C16H20N2O2/c1-11-5-6-15-13(8-11)14(17-20-15)9-16(19)18-7-3-4-12(2)10-18/h5-6,8,12H,3-4,7,9-10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.56228  SlogP: 2.93719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102836  Sterimol/B1: 2.20651  Sterimol/B2: 3.49782  Sterimol/B3: 4.7529
  Sterimol/B4: 6.93774  Sterimol/L: 15.2968 
 
 Surface and Volume Properties
  Accessible surface: 519.765  Positive charged surface: 340.184  Negative charged surface: 175.642  Volume: 273.5
  Hydrophobic surface: 448.284  Hydrophilic surface: 71.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.