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CHEMDIV-ZINC03046099

 MMsINC code: MMs00907748
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C
InChI:   InChI=1/C28H28N2O/c1-19-13-16-23(17-20(19)2)27-18-25(24-11-7-8-12-26(24)30-27)28(31)29-21(3)14-15-22-9-5-4-6-10-22/h4-13,16-18,21H,14-15H2,1-3H3,(H,29,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -7.82092  SlogP: 6.26971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061721  Sterimol/B1: 2.18526  Sterimol/B2: 3.9076  Sterimol/B3: 3.95406
  Sterimol/B4: 12.7683  Sterimol/L: 17.5064 
 
 Surface and Volume Properties
  Accessible surface: 737.314  Positive charged surface: 417.068  Negative charged surface: 310.204  Volume: 426
  Hydrophobic surface: 676.671  Hydrophilic surface: 60.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.