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PUBCHEM-ZINC06379545

 MMsINC code: MMs03692834
Type: Ionized
Formula: C14H34N2+2
SMILES:   [NH2+](C(CCCC)C)CC[NH2+]C(CCCC)C
InChI:   InChI=1/C14H32N2/c1-5-7-9-13(3)15-11-12-16-14(4)10-8-6-2/h13-16H,5-12H2,1-4H3/p+2/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.44 g/mol  logS: -2.8489  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990587  Sterimol/B1: 2.29529  Sterimol/B2: 3.06685  Sterimol/B3: 5.55702
  Sterimol/B4: 6.88173  Sterimol/L: 17.0523 
 
 Surface and Volume Properties
  Accessible surface: 584.423  Positive charged surface: 484.954  Negative charged surface: 99.4696  Volume: 291.875
  Hydrophobic surface: 468.638  Hydrophilic surface: 115.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03692833
PUBCHEM-ZINC06379545