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ASINEX-ZINC04644773

 MMsINC code: MMs00357481
Type: Neutral
Formula: C12H18N2O3
SMILES:   O(CC(=O)NCCO)c1ccc(nc1CC)C
InChI:   InChI=1/C12H18N2O3/c1-3-10-11(5-4-9(2)14-10)17-8-12(16)13-6-7-15/h4-5,15H,3,6-8H2,1-2H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=55.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -0.9757  SlogP: 0.43969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335137  Sterimol/B1: 2.21003  Sterimol/B2: 2.55727  Sterimol/B3: 3.50293
  Sterimol/B4: 7.42349  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 500.087  Positive charged surface: 367.537  Negative charged surface: 132.55  Volume: 237.625
  Hydrophobic surface: 372.914  Hydrophilic surface: 127.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.