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COMGENEX-ZINC04145777

 MMsINC code: MMs01129263
Type: Neutral
Formula: C26H22N2O2
SMILES:   O(C(=O)C1CC1c1ccccc1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C26H22N2O2/c1-18-12-14-21(15-13-18)28-25(17-24(27-28)20-10-6-3-7-11-20)30-26(29)23-16-22(23)19-8-4-2-5-9-19/h2-15,17,22-23H,16H2,1H3/t22-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=142.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -6.87633  SlogP: 5.55682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526045  Sterimol/B1: 1.969  Sterimol/B2: 3.74286  Sterimol/B3: 4.21403
  Sterimol/B4: 13.7679  Sterimol/L: 18.5692 
 
 Surface and Volume Properties
  Accessible surface: 723.737  Positive charged surface: 386.41  Negative charged surface: 337.327  Volume: 396.75
  Hydrophobic surface: 667.73  Hydrophilic surface: 56.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.