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ASINEX-ZINC04502187

 MMsINC code: MMs00343986
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(CC)c1ccccc1C1C2=C(NC(=O)C1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H19N3O4/c1-4-24-12-8-6-5-7-10(12)11-9-13(21)18-15-14(11)16(22)20(3)17(23)19(15)2/h5-8,11H,4,9H2,1-3H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=31.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.85027  SlogP: 1.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185066  Sterimol/B1: 3.66199  Sterimol/B2: 3.77031  Sterimol/B3: 5.21825
  Sterimol/B4: 7.07405  Sterimol/L: 14.0532 
 
 Surface and Volume Properties
  Accessible surface: 542.002  Positive charged surface: 383.951  Negative charged surface: 158.051  Volume: 299.25
  Hydrophobic surface: 405.87  Hydrophilic surface: 136.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.