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ASINEX-ZINC04174907

 MMsINC code: MMs00315237
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C1N(CCN(C)C)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C13H18N2O2/c1-14(2)5-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,5-7H2,1-2H3/t8-,9+,10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=112.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -0.4358  SlogP: 0.3551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111085  Sterimol/B1: 2.88793  Sterimol/B2: 3.27688  Sterimol/B3: 4.39816
  Sterimol/B4: 5.06631  Sterimol/L: 13.5648 
 
 Surface and Volume Properties
  Accessible surface: 452.722  Positive charged surface: 347.726  Negative charged surface: 104.996  Volume: 232
  Hydrophobic surface: 349.066  Hydrophilic surface: 103.656
 
 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


MMs00315238
ASINEX-ZINC04174907