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ASINEX-ZINC04188746

 MMsINC code: MMs00316399
Type: Neutral
Formula: C16H22N2O2
SMILES:   O=C1N(CN2CCCCCC2)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C16H22N2O2/c19-15-13-11-5-6-12(9-11)14(13)16(20)18(15)10-17-7-3-1-2-4-8-17/h5-6,11-14H,1-4,7-10H2/t11-,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=109.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -1.09722  SlogP: 1.627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163736  Sterimol/B1: 2.7259  Sterimol/B2: 3.63432  Sterimol/B3: 4.56347
  Sterimol/B4: 5.82277  Sterimol/L: 13.434 
 
 Surface and Volume Properties
  Accessible surface: 485.273  Positive charged surface: 356.647  Negative charged surface: 128.626  Volume: 271.125
  Hydrophobic surface: 385.791  Hydrophilic surface: 99.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.