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PUBCHEM-ZINC05964160

 MMsINC code: MMs03464513
Type: Neutral
Formula: C20H35N
SMILES:   NCCC(CC\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)C
InChI:   InChI=1/C20H35N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h8,11-12,17H,6-7,9-10,13-15,21H2,1-5H3/b12-11+,16-8+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.3392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.507 g/mol  logS: -6.95336  SlogP: 5.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602348  Sterimol/B1: 2.36961  Sterimol/B2: 3.52545  Sterimol/B3: 4.10013
  Sterimol/B4: 6.95219  Sterimol/L: 18.7357 
 
 Surface and Volume Properties
  Accessible surface: 619.951  Positive charged surface: 468.082  Negative charged surface: 151.869  Volume: 346
  Hydrophobic surface: 488.025  Hydrophilic surface: 131.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03464514
PUBCHEM-ZINC05964160