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PUBCHEM-ZINC05721961

 MMsINC code: MMs03359415
Type: Neutral
Formula: C15H28N+
SMILES:   [N+](CC1C(CC(=CC1C)C)C)(CC=C)(C)C
InChI:   InChI=1/C15H28N/c1-7-8-16(5,6)11-15-13(3)9-12(2)10-14(15)4/h7,9,13-15H,1,8,10-11H2,2-6H3/q+1/t13-,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.396 g/mol  logS: -2.22517  SlogP: 3.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14902  Sterimol/B1: 2.05678  Sterimol/B2: 2.66804  Sterimol/B3: 5.22294
  Sterimol/B4: 6.08512  Sterimol/L: 14.4171 
 
 Surface and Volume Properties
  Accessible surface: 467.671  Positive charged surface: 353.533  Negative charged surface: 114.138  Volume: 262.25
  Hydrophobic surface: 348.03  Hydrophilic surface: 119.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.