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PUBCHEM-ZINC05008551

 MMsINC code: MMs03188921
Type: Neutral
Formula: C22H20N4O
SMILES:   Oc1ccccc1-c1nc(nc(c1)-c1ccc(cc1)C)-n1nc(cc1C)C
InChI:   InChI=1/C22H20N4O/c1-14-8-10-17(11-9-14)19-13-20(18-6-4-5-7-21(18)27)24-22(23-19)26-16(3)12-15(2)25-26/h4-13,27H,1-3H3

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Potential Energy
Epot(MMFF94)=118.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.429 g/mol  logS: -6.5725  SlogP: 4.62716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876515  Sterimol/B1: 2.48985  Sterimol/B2: 2.51019  Sterimol/B3: 6.26056
  Sterimol/B4: 8.09313  Sterimol/L: 15.8841 
 
 Surface and Volume Properties
  Accessible surface: 631.7  Positive charged surface: 360.612  Negative charged surface: 260.741  Volume: 354.375
  Hydrophobic surface: 551.835  Hydrophilic surface: 79.865
 
 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.