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ENAMINE-ZINC03283408

 MMsINC code: MMs01349259
Type: Tautomer
Formula: C26H24N2O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1ccccc1CC)c1cc(C)c(cc1)C
InChI:   InChI=1/C26H24N2O2/c1-4-19-9-5-8-12-24(19)27-16-23-21-10-6-7-11-22(21)25(29)28(26(23)30)20-14-13-17(2)18(3)15-20/h5-16,27H,4H2,1-3H3/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -7.25508  SlogP: 5.50581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746971  Sterimol/B1: 2.23019  Sterimol/B2: 6.12485  Sterimol/B3: 6.32364
  Sterimol/B4: 6.39345  Sterimol/L: 17.9915 
 
 Surface and Volume Properties
  Accessible surface: 684.431  Positive charged surface: 378.985  Negative charged surface: 305.445  Volume: 398.875
  Hydrophobic surface: 606.123  Hydrophilic surface: 78.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01349258
ENAMINE-ZINC03283408