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MAYBRIDGE-ZINC01038834

 MMsINC code: MMs02152940
Type: Tautomer
Formula: C26H27N3O4
SMILES:   O(c1ccc(cc1)C(C)(C)C)c1ncc(N\C=C(/NC(=O)c2ccccc2)\C(OC)=O)cc
1
InChI:   InChI=1/C26H27N3O4/c1-26(2,3)19-10-13-21(14-11-19)33-23-15-12-20(16-28-23)27-17-22(25(31)32-4)29-24(30)18-8-6-5-7-9-18/h5-17,27H,1-4H3,(H,29,30)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.519 g/mol  logS: -6.72351  SlogP: 5.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362069  Sterimol/B1: 2.39714  Sterimol/B2: 5.0319  Sterimol/B3: 5.78981
  Sterimol/B4: 6.88841  Sterimol/L: 21.75 
 
 Surface and Volume Properties
  Accessible surface: 790.201  Positive charged surface: 496.942  Negative charged surface: 293.258  Volume: 436.5
  Hydrophobic surface: 656.698  Hydrophilic surface: 133.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02152939
MAYBRIDGE-ZINC01038834