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ALFAAESAR-ZINC02563384

 MMsINC code: MMs00023802
Type: Tautomer
Formula: C14H34N2+2
SMILES:   [NH2+](CC(C)C)CCCCCC[NH2+]CC(C)C
InChI:   InChI=1/C14H32N2/c1-13(2)11-15-9-7-5-6-8-10-16-12-14(3)4/h13-16H,5-12H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.44 g/mol  logS: -1.34422  SlogP: 0.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230852  Sterimol/B1: 2.2075  Sterimol/B2: 2.42911  Sterimol/B3: 3.69318
  Sterimol/B4: 4.53749  Sterimol/L: 21.0066 
 
 Surface and Volume Properties
  Accessible surface: 586.942  Positive charged surface: 504.063  Negative charged surface: 82.8788  Volume: 291.875
  Hydrophobic surface: 467.48  Hydrophilic surface: 119.462
 
 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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Parent related molecule:


MMs00023801
ALFAAESAR-ZINC02563384