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ASINEX-ZINC04859039

 MMsINC code: MMs00386377
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C)c1ccccc1-c1nnc(Nc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C19H19N3O2/c1-3-24-15-10-8-14(9-11-15)20-19-13-12-17(21-22-19)16-6-4-5-7-18(16)23-2/h4-13H,3H2,1-2H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=119.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.87429  SlogP: 4.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174298  Sterimol/B1: 2.73614  Sterimol/B2: 2.99605  Sterimol/B3: 3.07497
  Sterimol/B4: 7.7796  Sterimol/L: 17.8899 
 
 Surface and Volume Properties
  Accessible surface: 603.94  Positive charged surface: 395.317  Negative charged surface: 203.216  Volume: 317.25
  Hydrophobic surface: 522.658  Hydrophilic surface: 81.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.