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PUBCHEM-ZINC02165180

 MMsINC code: MMs02878656
Type: Ionized
Formula: C11H28N2+2
SMILES:   [NH2+](CC(CCCC)CC)CCC[NH3+]
InChI:   InChI=1/C11H26N2/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11,13H,3-10,12H2,1-2H3/p+2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.359 g/mol  logS: -1.99346  SlogP: 0.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454228  Sterimol/B1: 2.21641  Sterimol/B2: 2.58438  Sterimol/B3: 3.28131
  Sterimol/B4: 8.56197  Sterimol/L: 15.5066 
 
 Surface and Volume Properties
  Accessible surface: 497.495  Positive charged surface: 440.094  Negative charged surface: 57.401  Volume: 237.125
  Hydrophobic surface: 350.049  Hydrophilic surface: 147.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02878655
PUBCHEM-ZINC02165180