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PUBCHEM-ZINC05964138

 MMsINC code: MMs03464478
Type: Neutral
Formula: C20H33N
SMILES:   NC\C=C(\CC\C=C(/CCC=1C(C=CCC=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/h7-8,13-14H,6,9-12,15,21H2,1-5H3/b16-8+,17-13-

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Potential Energy
Epot(MMFF94)=82.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.491 g/mol  logS: -5.28437  SlogP: 5.7007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748398  Sterimol/B1: 2.49799  Sterimol/B2: 3.11568  Sterimol/B3: 4.58404
  Sterimol/B4: 6.65263  Sterimol/L: 16.5131 
 
 Surface and Volume Properties
  Accessible surface: 598.839  Positive charged surface: 433.365  Negative charged surface: 165.474  Volume: 339.875
  Hydrophobic surface: 449.275  Hydrophilic surface: 149.564
 
 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


MMs03464479
PUBCHEM-ZINC05964138