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PUBCHEM-ZINC02170609

 MMsINC code: MMs02879909
Type: Ionized
Formula: C12H30N2+2
SMILES:   [NH+](CCCC)(CCCC)CCC[NH2+]C
InChI:   InChI=1/C12H28N2/c1-4-6-10-14(11-7-5-2)12-8-9-13-3/h13H,4-12H2,1-3H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -1.49676  SlogP: 0.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951873  Sterimol/B1: 2.21865  Sterimol/B2: 2.50241  Sterimol/B3: 4.06761
  Sterimol/B4: 10.9608  Sterimol/L: 13.5817 
 
 Surface and Volume Properties
  Accessible surface: 532.208  Positive charged surface: 470.007  Negative charged surface: 62.201  Volume: 257.875
  Hydrophobic surface: 413.939  Hydrophilic surface: 118.269
 
 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:


MMs02879908
PUBCHEM-ZINC02170609