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PUBCHEM-ZINC05964178

 MMsINC code: MMs03464542
Type: Neutral
Formula: C20H33N
SMILES:   NC\C=C(/C=C\C=C(/CCC=1C(CCCC=1C)(C)C)\C)\C
InChI:   InChI=1/C20H33N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,13H,7,10-12,14-15,21H2,1-5H3/b9-6-,16-8+,17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.491 g/mol  logS: -6.55097  SlogP: 5.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781023  Sterimol/B1: 3.0029  Sterimol/B2: 3.39279  Sterimol/B3: 3.61975
  Sterimol/B4: 7.61837  Sterimol/L: 14.6894 
 
 Surface and Volume Properties
  Accessible surface: 574.443  Positive charged surface: 409.482  Negative charged surface: 164.962  Volume: 339
  Hydrophobic surface: 462.585  Hydrophilic surface: 111.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules


MMs03464543
PUBCHEM-ZINC05964178