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PUBCHEM-ZINC05178641

 MMsINC code: MMs03220933
Type: Ionized
Formula: C18H42N2+2
SMILES:   [NH3+]CCCCCCCCCCCCCCCCCC[NH3+]
InChI:   InChI=1/C18H40N2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-20H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.62202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.548 g/mol  logS: -5.9142  SlogP: 3.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880504  Sterimol/B1: 2.20086  Sterimol/B2: 2.37829  Sterimol/B3: 2.3821
  Sterimol/B4: 3.07534  Sterimol/L: 28.1901 
 
 Surface and Volume Properties
  Accessible surface: 734.291  Positive charged surface: 678.341  Negative charged surface: 55.9501  Volume: 363.625
  Hydrophobic surface: 568.95  Hydrophilic surface: 165.341
 
 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:


MMs03220932
PUBCHEM-ZINC05178641