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PUBCHEM-ZINC05964159

 MMsINC code: MMs03464512
Type: Ionized
Formula: C20H36N+
SMILES:   [NH3+]CCC(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/p+1/b12-11+,16-8+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=39.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.515 g/mol  logS: -6.92897  SlogP: 5.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703583  Sterimol/B1: 2.16502  Sterimol/B2: 2.90704  Sterimol/B3: 4.87334
  Sterimol/B4: 7.2767  Sterimol/L: 18.7611 
 
 Surface and Volume Properties
  Accessible surface: 636.322  Positive charged surface: 509.689  Negative charged surface: 126.633  Volume: 354.75
  Hydrophobic surface: 498.154  Hydrophilic surface: 138.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03464511
PUBCHEM-ZINC05964159