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CHEMDIV-ZINC06838682

 MMsINC code: MMs01045266
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-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6007 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: 0.116298  Sterimol/B1: 2.12203  Sterimol/B2: 3.66605  Sterimol/B3: 4.64209
  Sterimol/B4: 7.50838  Sterimol/L: 14.3236 
 
 Surface and Volume Properties
  Accessible surface: 520.094  Positive charged surface: 339.627  Negative charged surface: 176.528  Volume: 272.125
  Hydrophobic surface: 447.894  Hydrophilic surface: 72.2
 
 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.