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ASINEX-ZINC04977200

 MMsINC code: MMs00420749
Type: Neutral
Formula: C22H42N2O4+2
SMILES:   O(C(=O)CCC(OCC[N+]1(CCCCCC1)C)=O)CC[N+]1(CCCCCC1)C
InChI:   InChI=1/C22H42N2O4/c1-23(13-7-3-4-8-14-23)17-19-27-21(25)11-12-22(26)28-20-18-24(2)15-9-5-6-10-16-24/h3-20H2,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.588 g/mol  logS: -1.61758  SlogP: 2.8942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.063898  Sterimol/B1: 2.62973  Sterimol/B2: 3.71959  Sterimol/B3: 4.7611
  Sterimol/B4: 5.33082  Sterimol/L: 20.2383 
 
 Surface and Volume Properties
  Accessible surface: 697.73  Positive charged surface: 585.693  Negative charged surface: 112.036  Volume: 413.125
  Hydrophobic surface: 590.833  Hydrophilic surface: 106.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.