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NCID-ZINC03953927

 MMsINC code: MMs02382114
Type: Neutral
Formula: C20H42N2+2
SMILES:   [N+]1(CCCCCCC1)(CCCC[N+]1(CCCCCCC1)C)C
InChI:   InChI=1/C20H42N2/c1-21(15-9-5-3-6-10-16-21)19-13-14-20-22(2)17-11-7-4-8-12-18-22/h3-20H2,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.57 g/mol  logS: -2.47138  SlogP: 4.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796456  Sterimol/B1: 2.461  Sterimol/B2: 2.70748  Sterimol/B3: 5.51338
  Sterimol/B4: 5.8516  Sterimol/L: 17.3564 
 
 Surface and Volume Properties
  Accessible surface: 584.824  Positive charged surface: 510.732  Negative charged surface: 74.0927  Volume: 358
  Hydrophobic surface: 537.73  Hydrophilic surface: 47.094
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.