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NCID-ZINC01664091

 MMsINC code: MMs02300403
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-/m0/s1

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Potential Energy
Epot(MMFF94)=52.7094 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: 0.191396  Sterimol/B1: 3.73177  Sterimol/B2: 4.12627  Sterimol/B3: 5.85568
  Sterimol/B4: 5.90825  Sterimol/L: 15.8895 
 
 Surface and Volume Properties
  Accessible surface: 569.131  Positive charged surface: 467.92  Negative charged surface: 101.211  Volume: 325.625
  Hydrophobic surface: 493.292  Hydrophilic surface: 75.839
 
 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


MMs02300404
NCID-ZINC01664091