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PUBCHEM-ZINC05964156

 MMsINC code: MMs03464506
Type: Neutral
Formula: C20H33N
SMILES:   NC\C=C(/CC\C=C(/C=C/C=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/h8,11-13H,6-7,9-10,14-15,21H2,1-5H3/b12-11+,16-8+,17-13+

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Potential Energy
Epot(MMFF94)=74.6389 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: 0.0615274  Sterimol/B1: 2.21941  Sterimol/B2: 2.45517  Sterimol/B3: 4.91637
  Sterimol/B4: 6.98057  Sterimol/L: 17.6284 
 
 Surface and Volume Properties
  Accessible surface: 616.363  Positive charged surface: 450.341  Negative charged surface: 166.022  Volume: 338.75
  Hydrophobic surface: 484.51  Hydrophilic surface: 131.853
 
 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


MMs03464507
PUBCHEM-ZINC05964156