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ASINEX-ZINC00783812

 MMsINC code: MMs00162620
Type: Neutral
Formula: C22H22N2O4
SMILES:   OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C22H22N2O4/c23-20(26)13-24-18-8-4-3-7-17(18)22(28,21(24)27)12-19(25)16-10-9-14-5-1-2-6-15(14)11-16/h3-4,7-11,28H,1-2,5-6,12-13H2,(H2,23,26)/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.53681  SlogP: 2.16934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796526  Sterimol/B1: 2.5155  Sterimol/B2: 3.41847  Sterimol/B3: 4.66899
  Sterimol/B4: 8.8356  Sterimol/L: 17.1797 
 
 Surface and Volume Properties
  Accessible surface: 630.263  Positive charged surface: 401.373  Negative charged surface: 228.889  Volume: 354.875
  Hydrophobic surface: 451.778  Hydrophilic surface: 178.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.