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PUBCHEM-ZINC05133829

 MMsINC code: MMs03208763
Type: Ionized
Formula: C14H30N2+2
SMILES:   [NH+]12CCCCC[NH+](CCCCC1)CCCC2
InChI:   InChI=1/C14H28N2/c1-3-9-15-11-5-2-6-12-16(10-4-1)14-8-7-13-15/h1-14H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.24938  SlogP: -0.0958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.640648  Sterimol/B1: 2.43669  Sterimol/B2: 2.56991  Sterimol/B3: 6.5963
  Sterimol/B4: 6.87299  Sterimol/L: 10.395 
 
 Surface and Volume Properties
  Accessible surface: 423.886  Positive charged surface: 392.897  Negative charged surface: 30.9896  Volume: 267.375
  Hydrophobic surface: 367.952  Hydrophilic surface: 55.934
 
 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:


MMs03208762
PUBCHEM-ZINC05133829