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IBS-ZINC01897399

 MMsINC code: MMs01780084
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC(=O)CC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c28-23(29)17-21(19-12-6-2-7-13-19)26-25(31)22(16-18-10-4-1-5-11-18)27-24(30)20-14-8-3-9-15-20/h1-16,21H,17H2,(H,26,31)(H,27,30)(H,28,29)/b22-16-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.68851  SlogP: 3.8852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178941  Sterimol/B1: 3.36698  Sterimol/B2: 3.56047  Sterimol/B3: 6.39999
  Sterimol/B4: 9.8484  Sterimol/L: 14.7028 
 
 Surface and Volume Properties
  Accessible surface: 692.835  Positive charged surface: 377.356  Negative charged surface: 315.479  Volume: 398.625
  Hydrophobic surface: 561.455  Hydrophilic surface: 131.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01780085
IBS-ZINC01897399