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ASINEX-ZINC00257314

 MMsINC code: MMs00100961
Type: Neutral
Formula: C19H20N2O3
SMILES:   OC1(c2c(N(C)C1=O)cccc2)CC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H20N2O3/c1-20(2)14-10-8-13(9-11-14)17(22)12-19(24)15-6-4-5-7-16(15)21(3)18(19)23/h4-11,24H,12H2,1-3H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.30942  SlogP: 2.5011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620411  Sterimol/B1: 2.14085  Sterimol/B2: 2.25862  Sterimol/B3: 5.58767
  Sterimol/B4: 7.28621  Sterimol/L: 16.8332 
 
 Surface and Volume Properties
  Accessible surface: 575.119  Positive charged surface: 399.491  Negative charged surface: 175.627  Volume: 316.875
  Hydrophobic surface: 498.951  Hydrophilic surface: 76.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.