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PUBCHEM-ZINC01842012

 MMsINC code: MMs02822032
Type: Ionized
Formula: C11H26N2+2
SMILES:   [NH2+](CCC[NH+](C)C)C1CCCCC1
InChI:   InChI=1/C11H24N2/c1-13(2)10-6-9-12-11-7-4-3-5-8-11/h11-12H,3-10H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.343 g/mol  logS: -0.8795  SlogP: -0.5829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662524  Sterimol/B1: 1.969  Sterimol/B2: 3.31812  Sterimol/B3: 4.13118
  Sterimol/B4: 4.76389  Sterimol/L: 15.1877 
 
 Surface and Volume Properties
  Accessible surface: 463.378  Positive charged surface: 428.721  Negative charged surface: 34.6574  Volume: 227.25
  Hydrophobic surface: 381.677  Hydrophilic surface: 81.701
 
 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:


MMs02822031
PUBCHEM-ZINC01842012