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CHEMDIV-ZINC02916937

 MMsINC code: MMs00890587
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)N(Cc1ccccc1)C(C)C)C=CC=C2
InChI:   InChI=1/C22H22N4O2/c1-15(2)26(14-16-9-5-4-6-10-16)22(28)18-13-17-20(24(18)3)23-19-11-7-8-12-25(19)21(17)27/h4-13,15H,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=266.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.27656  SlogP: 4.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111991  Sterimol/B1: 2.25083  Sterimol/B2: 2.42537  Sterimol/B3: 6.57568
  Sterimol/B4: 6.97605  Sterimol/L: 16.8502 
 
 Surface and Volume Properties
  Accessible surface: 603.479  Positive charged surface: 368.881  Negative charged surface: 234.598  Volume: 356.375
  Hydrophobic surface: 493.612  Hydrophilic surface: 109.867
 
 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.