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PUBCHEM-ZINC04521556

 MMsINC code: MMs03127834
Type: Ionized
Formula: C18H45N6+3
SMILES:   [NH+]1(CCN(CC[NH+](CCN(CC[NH+](CCN(CC1)C)C)C)C)C)C
InChI:   InChI=1/C18H42N6/c1-19-7-9-20(2)11-13-22(4)15-17-24(6)18-16-23(5)14-12-21(3)10-8-19/h7-18H2,1-6H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.6 g/mol  logS: 0.94645  SlogP: -4.6605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111382  Sterimol/B1: 2.15031  Sterimol/B2: 4.7346  Sterimol/B3: 4.78537
  Sterimol/B4: 7.88643  Sterimol/L: 14.2049 
 
 Surface and Volume Properties
  Accessible surface: 629.458  Positive charged surface: 624.508  Negative charged surface: 4.94998  Volume: 407.625
  Hydrophobic surface: 519.103  Hydrophilic surface: 110.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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: 0
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Parent related molecule:


MMs03127833
PUBCHEM-ZINC04521556