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CHEMDIV-ZINC02917203

 MMsINC code: MMs00890722
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)N(Cc1ccccc1)CC)C(=CC=C2)C
InChI:   InChI=1/C22H22N4O2/c1-4-25(14-16-10-6-5-7-11-16)22(28)18-13-17-20(24(18)3)23-19-15(2)9-8-12-26(19)21(17)27/h5-13H,4,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=110.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -3.9663  SlogP: 4.2724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652988  Sterimol/B1: 2.2849  Sterimol/B2: 2.7903  Sterimol/B3: 5.02985
  Sterimol/B4: 7.94705  Sterimol/L: 17.0887 
 
 Surface and Volume Properties
  Accessible surface: 624.824  Positive charged surface: 381.498  Negative charged surface: 243.326  Volume: 361.875
  Hydrophobic surface: 527.971  Hydrophilic surface: 96.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.