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PUBCHEM-ZINC05973084

 MMsINC code: MMs03468592
Type: Ionized
Formula: C18H42N2+2
SMILES:   [NH2+](C(CCCCCC)C)CC[NH2+]C(CCCCCC)C
InChI:   InChI=1/C18H40N2/c1-5-7-9-11-13-17(3)19-15-16-20-18(4)14-12-10-8-6-2/h17-20H,5-16H2,1-4H3/p+2/t17-,18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.548 g/mol  logS: -4.90978  SlogP: 2.831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185618  Sterimol/B1: 2.81391  Sterimol/B2: 3.05911  Sterimol/B3: 3.91824
  Sterimol/B4: 7.26535  Sterimol/L: 23.4979 
 
 Surface and Volume Properties
  Accessible surface: 708.76  Positive charged surface: 596.076  Negative charged surface: 112.683  Volume: 363.125
  Hydrophobic surface: 591.389  Hydrophilic surface: 117.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03468591
PUBCHEM-ZINC05973084