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PUBCHEM-ZINC05284957

 MMsINC code: MMs03232795
Type: Neutral
Formula: C23H22N4O
SMILES:   O(N=C(c1ccccc1)c1ccccc1)C(n1nnc2c1cccc2)C(C)C
InChI:   InChI=1/C23H22N4O/c1-17(2)23(27-21-16-10-9-15-20(21)24-26-27)28-25-22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,23H,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=121.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.75685  SlogP: 5.1506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123876  Sterimol/B1: 2.44414  Sterimol/B2: 3.36369  Sterimol/B3: 5.93227
  Sterimol/B4: 8.84121  Sterimol/L: 16.5274 
 
 Surface and Volume Properties
  Accessible surface: 646.591  Positive charged surface: 348.534  Negative charged surface: 298.058  Volume: 374
  Hydrophobic surface: 559.655  Hydrophilic surface: 86.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.