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NCID-ZINC04428722

 MMsINC code: MMs02386989
Type: Tautomer
Formula: C22H46N2
SMILES:   N(CCCCCCCCCCCN1CCCCC1)(CCC)CCC
InChI:   InChI=1/C22H46N2/c1-3-17-23(18-4-2)19-13-10-8-6-5-7-9-11-14-20-24-21-15-12-16-22-24/h3-22H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.624 g/mol  logS: -4.58161  SlogP: 6.1052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137673  Sterimol/B1: 2.39409  Sterimol/B2: 2.8053  Sterimol/B3: 3.51559
  Sterimol/B4: 8.47514  Sterimol/L: 24.5636 
 
 Surface and Volume Properties
  Accessible surface: 780.232  Positive charged surface: 670.187  Negative charged surface: 110.046  Volume: 412.75
  Hydrophobic surface: 732.373  Hydrophilic surface: 47.859
 
 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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Parent related molecule:


MMs02386988
NCID-ZINC04428722