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AURORAFEINCHEMIE-ZINC01664268

 MMsINC code: MMs00448745
Type: Neutral
Formula: C28H24N2O2
SMILES:   O=C(NC(C(NC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H24N2O2/c31-27(23-17-9-3-10-18-23)29-25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)30-28(32)24-19-11-4-12-20-24/h1-20,25-26H,(H,29,31)(H,30,32)/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -7.00728  SlogP: 5.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111234  Sterimol/B1: 2.49658  Sterimol/B2: 3.28956  Sterimol/B3: 4.24942
  Sterimol/B4: 11.4934  Sterimol/L: 18.8028 
 
 Surface and Volume Properties
  Accessible surface: 721.556  Positive charged surface: 382.02  Negative charged surface: 339.536  Volume: 423.75
  Hydrophobic surface: 670.896  Hydrophilic surface: 50.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.