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ASINEX-ZINC00876842

 MMsINC code: MMs00204076
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1CCCC1CNC(=O)C/1=Cc2c(O\C\1=N/c1ccccc1OC)cc(O)cc2
InChI:   InChI=1/C22H22N2O5/c1-27-19-7-3-2-6-18(19)24-22-17(21(26)23-13-16-5-4-10-28-16)11-14-8-9-15(25)12-20(14)29-22/h2-3,6-9,11-12,16,25H,4-5,10,13H2,1H3,(H,23,26)/b24-22-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.25524  SlogP: 3.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109545  Sterimol/B1: 2.47778  Sterimol/B2: 3.12962  Sterimol/B3: 7.2409
  Sterimol/B4: 9.07302  Sterimol/L: 17.2109 
 
 Surface and Volume Properties
  Accessible surface: 676.413  Positive charged surface: 476.067  Negative charged surface: 200.346  Volume: 371.625
  Hydrophobic surface: 568.633  Hydrophilic surface: 107.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.