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IFLAB-ZINC04163314

 MMsINC code: MMs02023378
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C(=O)CC(NC(=O)C(=O)c1c2c([nH]c1)cccc2)c1ccc(cc1)C)CC
InChI:   InChI=1/C22H22N2O4/c1-3-28-20(25)12-19(15-10-8-14(2)9-11-15)24-22(27)21(26)17-13-23-18-7-5-4-6-16(17)18/h4-11,13,19,23H,3,12H2,1-2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.01138  SlogP: 3.56522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524707  Sterimol/B1: 2.25176  Sterimol/B2: 2.43894  Sterimol/B3: 4.77413
  Sterimol/B4: 10.9455  Sterimol/L: 18.0872 
 
 Surface and Volume Properties
  Accessible surface: 680.297  Positive charged surface: 404.717  Negative charged surface: 270.397  Volume: 364.75
  Hydrophobic surface: 523.889  Hydrophilic surface: 156.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.