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PUBCHEM-ZINC05964145

 MMsINC code: MMs03464490
Type: Neutral
Formula: C20H35N
SMILES:   NCCC(\C=C/CC(CCC=1C(CC=CC=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/h6-7,9-10,16-17H,8,11-15,21H2,1-5H3/b9-6-/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=80.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.507 g/mol  logS: -5.87158  SlogP: 5.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945925  Sterimol/B1: 2.11752  Sterimol/B2: 3.42007  Sterimol/B3: 4.19797
  Sterimol/B4: 7.76987  Sterimol/L: 15.7827 
 
 Surface and Volume Properties
  Accessible surface: 599.025  Positive charged surface: 432.637  Negative charged surface: 166.389  Volume: 344.25
  Hydrophobic surface: 434.554  Hydrophilic surface: 164.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03464491
PUBCHEM-ZINC05964145