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CHEMBRIDGE-ZINC00677920

 MMsINC code: MMs00639738
Type: Neutral
Formula: C26H22N2O4
SMILES:   O(C(=O)\C=C\c1ccccc1)c1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2)ccc1
InChI:   InChI=1/C26H22N2O4/c29-24-16-20(18-28(24)22-11-5-2-6-12-22)26(31)27-21-10-7-13-23(17-21)32-25(30)15-14-19-8-3-1-4-9-19/h1-15,17,20H,16,18H2,(H,27,31)/b15-14+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.472 g/mol  logS: -5.88453  SlogP: 4.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305706  Sterimol/B1: 2.859  Sterimol/B2: 3.63088  Sterimol/B3: 4.05733
  Sterimol/B4: 7.83469  Sterimol/L: 24.5153 
 
 Surface and Volume Properties
  Accessible surface: 746.62  Positive charged surface: 409.962  Negative charged surface: 336.658  Volume: 408.75
  Hydrophobic surface: 641.156  Hydrophilic surface: 105.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.