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COMGENEX-ZINC04875620

 MMsINC code: MMs01165192
Type: Neutral
Formula: C24H26N2O2
SMILES:   O(C(=O)\C=C\c1ccccc1)c1n(nc(c1)C(C)(C)C)-c1ccc(cc1C)C
InChI:   InChI=1/C24H26N2O2/c1-17-11-13-20(18(2)15-17)26-22(16-21(25-26)24(3,4)5)28-23(27)14-12-19-9-7-6-8-10-19/h6-16H,1-5H3/b14-12+

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Potential Energy
Epot(MMFF94)=138.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -6.02302  SlogP: 5.40544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566573  Sterimol/B1: 1.969  Sterimol/B2: 3.56319  Sterimol/B3: 4.34833
  Sterimol/B4: 12.4204  Sterimol/L: 17.2859 
 
 Surface and Volume Properties
  Accessible surface: 696.889  Positive charged surface: 401.317  Negative charged surface: 295.572  Volume: 389.375
  Hydrophobic surface: 613.936  Hydrophilic surface: 82.953
 
 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.