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CHEMBRIDGE-ZINC00689429

 MMsINC code: MMs00640578
Type: Neutral
Formula: C28H28N2O2
SMILES:   O=C(N\C(=C\c1ccccc1)\C(=O)N1CCC(CC1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C28H28N2O2/c31-27(25-14-8-3-9-15-25)29-26(21-23-12-6-2-7-13-23)28(32)30-18-16-24(17-19-30)20-22-10-4-1-5-11-22/h1-15,21,24H,16-20H2,(H,29,31)/b26-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -6.70839  SlogP: 4.93877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218499  Sterimol/B1: 2.67715  Sterimol/B2: 6.07699  Sterimol/B3: 7.29029
  Sterimol/B4: 8.21502  Sterimol/L: 16.492 
 
 Surface and Volume Properties
  Accessible surface: 731.475  Positive charged surface: 431.495  Negative charged surface: 299.98  Volume: 431.625
  Hydrophobic surface: 683.87  Hydrophilic surface: 47.605
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.