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PUBCHEM-ZINC05820278

 MMsINC code: MMs03399291
Type: Ionized
Formula: C16H36N2+2
SMILES:   [NH+]1(CC[NH+](CC1)CCCCCC)CCCCCC
InChI:   InChI=1/C16H34N2/c1-3-5-7-9-11-17-13-15-18(16-14-17)12-10-8-6-4-2/h3-16H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.478 g/mol  logS: -3.63566  SlogP: 0.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248228  Sterimol/B1: 2.51611  Sterimol/B2: 2.74311  Sterimol/B3: 3.52784
  Sterimol/B4: 6.30206  Sterimol/L: 22.0569 
 
 Surface and Volume Properties
  Accessible surface: 617.662  Positive charged surface: 542.968  Negative charged surface: 74.6934  Volume: 317.375
  Hydrophobic surface: 527.024  Hydrophilic surface: 90.638
 
 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:


MMs03399290
PUBCHEM-ZINC05820278