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PUBCHEM-ZINC02865247

MMsINC code: MMs02946111

Type: Neutral
Formula: C28H28N2O4
SMILES:   O(Cc1c(C)c(C)c(COc2ccc(cc2OC)C#N)c(C)c1C)c1ccc(cc1OC)C#N
InChI:   InChI=1/C28H28N2O4/c1-17-18(2)24(16-34-26-10-8-22(14-30)12-28(26)32-6)20(4)19(3)23(17)15-33-25-9-7-21(13-29)11-27(25)31-5/h7-12H,15-16H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=176.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -7.71974  SlogP: 6.37165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080275  Sterimol/B1: 2.25005  Sterimol/B2: 4.92542  Sterimol/B3: 5.98369
  Sterimol/B4: 7.24582  Sterimol/L: 24.1373 
 
 Surface and Volume Properties
  Accessible surface: 795.568  Positive charged surface: 503.3  Negative charged surface: 292.268  Volume: 456
  Hydrophobic surface: 607.85  Hydrophilic surface: 187.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0

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Ions/Tautomers related molecules: no related molecules available.