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ASINEX-ZINC05002543

 MMsINC code: MMs00431913
Type: Neutral
Formula: C16H34N2O4+2
SMILES:   O(C(=O)CCCCC(OCC[N+](C)(C)C)=O)CC[N+](C)(C)C
InChI:   InChI=1/C16H34N2O4/c1-17(2,3)11-13-21-15(19)9-7-8-10-16(20)22-14-12-18(4,5)6/h7-14H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.458 g/mol  logS: -0.10928  SlogP: 1.0456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386805  Sterimol/B1: 2.42638  Sterimol/B2: 2.9065  Sterimol/B3: 4.30714
  Sterimol/B4: 4.80169  Sterimol/L: 21.0039 
 
 Surface and Volume Properties
  Accessible surface: 643.641  Positive charged surface: 586.211  Negative charged surface: 57.4295  Volume: 342.75
  Hydrophobic surface: 470.618  Hydrophilic surface: 173.023
 
 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.