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NCID-ZINC01562397

 MMsINC code: MMs02224377
Type: Tautomer
Formula: C11H28N2+2
SMILES:   [NH2+](CCCC)CCC[NH2+]CCCC
InChI:   InChI=1/C11H26N2/c1-3-5-8-12-10-7-11-13-9-6-4-2/h12-13H,3-11H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.359 g/mol  logS: -1.36581  SlogP: 0.1035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204325  Sterimol/B1: 2.12974  Sterimol/B2: 2.38097  Sterimol/B3: 2.3871
  Sterimol/B4: 3.50837  Sterimol/L: 19.7223 
 
 Surface and Volume Properties
  Accessible surface: 519.898  Positive charged surface: 455.423  Negative charged surface: 64.4751  Volume: 236.25
  Hydrophobic surface: 411.526  Hydrophilic surface: 108.372
 
 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:


MMs02224376
NCID-ZINC01562397