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AURORAFEINCHEMIE-ZINC03847709

 MMsINC code: MMs00456972
Type: Neutral
Formula: C14H32N2+2
SMILES:   [NH+](C)(C)C1CCCCC([NH+](C)C)CCCC1
InChI:   InChI=1/C14H30N2/c1-15(2)13-9-5-7-11-14(16(3)4)12-8-6-10-13/h13-14H,5-12H2,1-4H3/p+2/t13-,14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -1.10054  SlogP: 0.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118469  Sterimol/B1: 2.91161  Sterimol/B2: 3.38697  Sterimol/B3: 3.95262
  Sterimol/B4: 5.48088  Sterimol/L: 12.9588 
 
 Surface and Volume Properties
  Accessible surface: 472.419  Positive charged surface: 445.859  Negative charged surface: 26.56  Volume: 279.75
  Hydrophobic surface: 382.533  Hydrophilic surface: 89.886
 
 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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Ions/Tautomers related molecules


MMs00456973
AURORAFEINCHEMIE-ZINC03847709