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ASINEX-ZINC03207429

 MMsINC code: MMs00288166
Type: Neutral
Formula: C15H32N2+2
SMILES:   [N+](CC)(CC)(CC)C\C=C\C[NH+]1CCCCC1
InChI:   InChI=1/C15H31N2/c1-4-17(5-2,6-3)15-11-10-14-16-12-8-7-9-13-16/h10-11H,4-9,12-15H2,1-3H3/q+1/p+1/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.435 g/mol  logS: -1.47315  SlogP: 1.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103864  Sterimol/B1: 2.2149  Sterimol/B2: 2.47768  Sterimol/B3: 4.7496
  Sterimol/B4: 6.614  Sterimol/L: 15.293 
 
 Surface and Volume Properties
  Accessible surface: 517.664  Positive charged surface: 431.561  Negative charged surface: 86.1035  Volume: 295
  Hydrophobic surface: 411.029  Hydrophilic surface: 106.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00288167
ASINEX-ZINC03207429