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IBS-ZINC01897401

 MMsINC code: MMs01780086
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.957 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: 0.1407  Sterimol/B1: 3.40585  Sterimol/B2: 3.45641  Sterimol/B3: 6.04155
  Sterimol/B4: 9.7291  Sterimol/L: 14.931 
 
 Surface and Volume Properties
  Accessible surface: 699.823  Positive charged surface: 377.163  Negative charged surface: 322.659  Volume: 401.375
  Hydrophobic surface: 565.159  Hydrophilic surface: 134.664
 
 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


MMs01780087
IBS-ZINC01897401