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PUBCHEM-ZINC05512718

 MMsINC code: MMs03292819
Type: Neutral
Formula: C22H48N2
SMILES:   N(CCCCC)(CCCCC)CCN(CCCCC)CCCCC
InChI:   InChI=1/C22H48N2/c1-5-9-13-17-23(18-14-10-6-2)21-22-24(19-15-11-7-3)20-16-12-8-4/h5-22H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.64 g/mol  logS: -5.624  SlogP: 6.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451706  Sterimol/B1: 2.37631  Sterimol/B2: 3.03068  Sterimol/B3: 3.30032
  Sterimol/B4: 14.8407  Sterimol/L: 17.0763 
 
 Surface and Volume Properties
  Accessible surface: 801.36  Positive charged surface: 658.361  Negative charged surface: 142.999  Volume: 424.75
  Hydrophobic surface: 707.374  Hydrophilic surface: 93.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03292820
PUBCHEM-ZINC05512718