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NCID-ZINC01664100

 MMsINC code: MMs02300417
Type: Neutral
Formula: C19H36N+
SMILES:   [N+](CC1(C)C(CCCCC)C(=CC(C)=C1C)C)(C)(C)C
InChI:   InChI=1/C19H36N/c1-9-10-11-12-18-16(3)13-15(2)17(4)19(18,5)14-20(6,7)8/h13,18H,9-12,14H2,1-8H3/q+1/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=261.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.504 g/mol  logS: -3.926  SlogP: 5.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296245  Sterimol/B1: 3.21866  Sterimol/B2: 5.86415  Sterimol/B3: 6.0882
  Sterimol/B4: 6.09302  Sterimol/L: 13.3795 
 
 Surface and Volume Properties
  Accessible surface: 543.514  Positive charged surface: 429.75  Negative charged surface: 113.764  Volume: 325.625
  Hydrophobic surface: 470.721  Hydrophilic surface: 72.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.