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NCID-ZINC01726574

 MMsINC code: MMs02350288
Type: Tautomer
Formula: C12H30N2+2
SMILES:   [NH2+](CCCCCC[NH2+]CCC)CCC
InChI:   InChI=1/C12H28N2/c1-3-9-13-11-7-5-6-8-12-14-10-4-2/h13-14H,3-12H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.91912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -0.94068  SlogP: 0.4936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175144  Sterimol/B1: 2.38254  Sterimol/B2: 2.38328  Sterimol/B3: 2.52309
  Sterimol/B4: 2.8582  Sterimol/L: 20.93 
 
 Surface and Volume Properties
  Accessible surface: 551.39  Positive charged surface: 483.854  Negative charged surface: 67.5356  Volume: 259.375
  Hydrophobic surface: 441.762  Hydrophilic surface: 109.628
 
 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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MMs02350287
NCID-ZINC01726574