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PUBCHEM-ZINC04378713

 MMsINC code: MMs03117779
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C(=O)CC(C)(C)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C23H26N2O2/c1-16-11-12-20(17(2)13-16)25-21(27-22(26)15-23(3,4)5)14-19(24-25)18-9-7-6-8-10-18/h6-14H,15H2,1-5H3

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Potential Energy
Epot(MMFF94)=143.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -6.98057  SlogP: 5.49774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810046  Sterimol/B1: 2.22936  Sterimol/B2: 3.11662  Sterimol/B3: 4.34043
  Sterimol/B4: 13.6052  Sterimol/L: 15.0719 
 
 Surface and Volume Properties
  Accessible surface: 672.747  Positive charged surface: 401.985  Negative charged surface: 270.762  Volume: 374.375
  Hydrophobic surface: 599.051  Hydrophilic surface: 73.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.