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ASINEX-ZINC00865058

 MMsINC code: MMs00199271
Type: Neutral
Formula: C12H19IN2O2
SMILES:   IC1=CN(CC(C)C)C(=O)N(CC(C)C)C1=O
InChI:   InChI=1/C12H19IN2O2/c1-8(2)5-14-7-10(13)11(16)15(12(14)17)6-9(3)4/h7-9H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=18.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.2 g/mol  logS: -3.53639  SlogP: 2.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750243  Sterimol/B1: 2.4331  Sterimol/B2: 2.95695  Sterimol/B3: 3.36456
  Sterimol/B4: 8.40696  Sterimol/L: 13.0357 
 
 Surface and Volume Properties
  Accessible surface: 493.534  Positive charged surface: 281.978  Negative charged surface: 211.555  Volume: 265
  Hydrophobic surface: 374.766  Hydrophilic surface: 118.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.