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NCID-ZINC01664094

 MMsINC code: MMs02300409
Type: Neutral
Formula: C18H34N+
SMILES:   [NH+](CC1(C)C(CCCCC)C(=CC(C)=C1C)C)(C)C
InChI:   InChI=1/C18H33N/c1-8-9-10-11-17-15(3)12-14(2)16(4)18(17,5)13-19(6)7/h12,17H,8-11,13H2,1-7H3/p+1/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.477 g/mol  logS: -4.03199  SlogP: 3.63  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191434  Sterimol/B1: 3.73235  Sterimol/B2: 4.12481  Sterimol/B3: 5.85377
  Sterimol/B4: 5.90782  Sterimol/L: 15.8902 
 
 Surface and Volume Properties
  Accessible surface: 562.33  Positive charged surface: 462.923  Negative charged surface: 99.4063  Volume: 325.375
  Hydrophobic surface: 490.234  Hydrophilic surface: 72.096
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02300410
NCID-ZINC01664094