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IBS-ZINC04185946

 MMsINC code: MMs01882258
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C(=O)CNc1nc(c2cc(ccc2n1)C)-c1ccccc1)CC
InChI:   InChI=1/C19H19N3O2/c1-3-24-17(23)12-20-19-21-16-10-9-13(2)11-15(16)18(22-19)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=60.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -6.1371  SlogP: 3.58022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205811  Sterimol/B1: 2.93022  Sterimol/B2: 2.95355  Sterimol/B3: 5.75644
  Sterimol/B4: 6.33098  Sterimol/L: 17.5612 
 
 Surface and Volume Properties
  Accessible surface: 618.418  Positive charged surface: 394.942  Negative charged surface: 215.19  Volume: 316.375
  Hydrophobic surface: 490.693  Hydrophilic surface: 127.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.