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ASINEX-ZINC03833062

 MMsINC code: MMs00290417
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C1N(C2CCCCC2)C(=O)NC2=C1CCC2
InChI:   InChI=1/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)

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Potential Energy
Epot(MMFF94)=8.77684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.20104  SlogP: 2.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978874  Sterimol/B1: 3.6123  Sterimol/B2: 3.69243  Sterimol/B3: 3.71279
  Sterimol/B4: 4.11054  Sterimol/L: 13.9148 
 
 Surface and Volume Properties
  Accessible surface: 440.885  Positive charged surface: 320.013  Negative charged surface: 120.872  Volume: 228.125
  Hydrophobic surface: 355.907  Hydrophilic surface: 84.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.