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NCID-ZINC04578810

 MMsINC code: MMs02391708
Type: Tautomer
Formula: C17H38N2
SMILES:   N(CCCC)(CCCC)CN(CCCC)CCCC
InChI:   InChI=1/C17H38N2/c1-5-9-13-18(14-10-6-2)17-19(15-11-7-3)16-12-8-4/h5-17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.505 g/mol  logS: -3.26862  SlogP: 4.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20475  Sterimol/B1: 3.65931  Sterimol/B2: 4.79203  Sterimol/B3: 5.00003
  Sterimol/B4: 6.56491  Sterimol/L: 16.922 
 
 Surface and Volume Properties
  Accessible surface: 614.324  Positive charged surface: 492.167  Negative charged surface: 122.157  Volume: 337.125
  Hydrophobic surface: 519.163  Hydrophilic surface: 95.161
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02391707
NCID-ZINC04578810