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MAYBRIDGE-ZINC01038834

 MMsINC code: MMs02152939
Type: Neutral
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)=171.395 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: 0.0266241  Sterimol/B1: 2.43233  Sterimol/B2: 4.78969  Sterimol/B3: 5.45895
  Sterimol/B4: 8.06675  Sterimol/L: 20.3462 
 
 Surface and Volume Properties
  Accessible surface: 788.027  Positive charged surface: 489.777  Negative charged surface: 298.25  Volume: 433.5
  Hydrophobic surface: 660.462  Hydrophilic surface: 127.565
 
 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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Ions/Tautomers related molecules


MMs02152940
MAYBRIDGE-ZINC01038834