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PUBCHEM-ZINC00740170

 MMsINC code: MMs02735109
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(CC)c1ccc(NC(=O)N(C\C(=C/c2ccccc2)\C)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C26H28N2O3/c1-4-31-25-14-10-22(11-15-25)27-26(29)28(23-12-16-24(30-3)17-13-23)19-20(2)18-21-8-6-5-7-9-21/h5-18H,4,19H2,1-3H3,(H,27,29)/b20-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.8647  SlogP: 6.2359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111925  Sterimol/B1: 3.55952  Sterimol/B2: 4.71887  Sterimol/B3: 5.33232
  Sterimol/B4: 8.48878  Sterimol/L: 18.9374 
 
 Surface and Volume Properties
  Accessible surface: 743.992  Positive charged surface: 492.06  Negative charged surface: 251.931  Volume: 423.125
  Hydrophobic surface: 673.979  Hydrophilic surface: 70.013
 
 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.