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ASINEX-ZINC00891793

 MMsINC code: MMs00209865
Type: Neutral
Formula: C22H18N4O
SMILES:   O=C(N)c1ccc(cc1)-c1nnc(Nc2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C22H18N4O/c1-14-6-12-17(13-7-14)24-22-19-5-3-2-4-18(19)20(25-26-22)15-8-10-16(11-9-15)21(23)27/h2-13H,1H3,(H2,23,27)(H,24,26)

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Potential Energy
Epot(MMFF94)=134.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.413 g/mol  logS: -7.05024  SlogP: 4.44772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02334  Sterimol/B1: 2.15947  Sterimol/B2: 2.84861  Sterimol/B3: 2.92427
  Sterimol/B4: 9.50044  Sterimol/L: 18.3404 
 
 Surface and Volume Properties
  Accessible surface: 618.818  Positive charged surface: 332.584  Negative charged surface: 273.257  Volume: 340.5
  Hydrophobic surface: 471.244  Hydrophilic surface: 147.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.