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ASINEX-ZINC03149254

 MMsINC code: MMs00286905
Type: Neutral
Formula: C21H44N2+2
SMILES:   [N+](CCCCC[N+](C)(C)C1CCCCC1)(C)(C)C1CCCCC1
InChI:   InChI=1/C21H44N2/c1-22(2,20-14-8-5-9-15-20)18-12-7-13-19-23(3,4)21-16-10-6-11-17-21/h20-21H,5-19H2,1-4H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.597 g/mol  logS: -2.67315  SlogP: 4.9749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383122  Sterimol/B1: 1.96912  Sterimol/B2: 3.23707  Sterimol/B3: 4.64382
  Sterimol/B4: 5.49336  Sterimol/L: 19.542 
 
 Surface and Volume Properties
  Accessible surface: 636.515  Positive charged surface: 560.023  Negative charged surface: 76.4921  Volume: 376.875
  Hydrophobic surface: 570.696  Hydrophilic surface: 65.819
 
 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.