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PUBCHEM-ZINC06308272

 MMsINC code: MMs03669118
Type: Tautomer
Formula: C25H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\Cc1ccccc1)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C25H28N2O4/c1-25(2)13-20(29)23(21(30)14-25)17(26-15-16-7-4-3-5-8-16)11-12-18-24-19(28)9-6-10-22(24)31-27-18/h3-5,7-8,23H,6,9-15H2,1-2H3/b26-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.58458  SlogP: 4.60814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111596  Sterimol/B1: 3.28461  Sterimol/B2: 3.42638  Sterimol/B3: 4.6774
  Sterimol/B4: 11.6966  Sterimol/L: 15.1387 
 
 Surface and Volume Properties
  Accessible surface: 679.324  Positive charged surface: 401.801  Negative charged surface: 277.523  Volume: 405.25
  Hydrophobic surface: 532.018  Hydrophilic surface: 147.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03669117
PUBCHEM-ZINC06308272