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ASINEX-ZINC04313959

 MMsINC code: MMs00324803
Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(Nc1[nH]nc(c1)-c1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O/c1-12-6-8-14(9-7-12)18(22)19-17-11-16(20-21-17)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=85.4274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -5.44519  SlogP: 3.94584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351615  Sterimol/B1: 2.40221  Sterimol/B2: 2.51503  Sterimol/B3: 4.33208
  Sterimol/B4: 5.01121  Sterimol/L: 19.0631 
 
 Surface and Volume Properties
  Accessible surface: 564.713  Positive charged surface: 314.271  Negative charged surface: 250.443  Volume: 291.125
  Hydrophobic surface: 464.057  Hydrophilic surface: 100.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.