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PUBCHEM-ZINC05964146

 MMsINC code: MMs03464492
Type: Neutral
Formula: C20H31N
SMILES:   NC\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C
InChI:   InChI=1/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.475 g/mol  logS: -7.29295  SlogP: 5.4767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566218  Sterimol/B1: 2.15393  Sterimol/B2: 2.32206  Sterimol/B3: 5.17585
  Sterimol/B4: 6.54317  Sterimol/L: 18.8777 
 
 Surface and Volume Properties
  Accessible surface: 608.023  Positive charged surface: 421.564  Negative charged surface: 186.46  Volume: 335.5
  Hydrophobic surface: 485.806  Hydrophilic surface: 122.217
 
 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


MMs03464493
PUBCHEM-ZINC05964146