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PUBCHEM-ZINC04614680

 MMsINC code: MMs03141767
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(CC)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)CC(C)C)cc1
InChI:   InChI=1/C28H28N2O2/c1-4-32-23-15-13-22(14-16-23)29-28(31)25-18-27(30-26-8-6-5-7-24(25)26)21-11-9-20(10-12-21)17-19(2)3/h5-16,18-19H,4,17H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -8.73576  SlogP: 6.75127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186391  Sterimol/B1: 2.82028  Sterimol/B2: 3.05379  Sterimol/B3: 3.75777
  Sterimol/B4: 10.9626  Sterimol/L: 22.1606 
 
 Surface and Volume Properties
  Accessible surface: 766.593  Positive charged surface: 465.579  Negative charged surface: 289.358  Volume: 434.375
  Hydrophobic surface: 648.448  Hydrophilic surface: 118.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.