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PUBCHEM-ZINC03619330

 MMsINC code: MMs03023734
Type: Neutral
Formula: C18H38N2+2
SMILES:   [N+](CCC=1CC([N+](C)(C)C(C=1)(C)C)(C)C)(CC)(CC)C
InChI:   InChI=1/C18H38N2/c1-10-20(9,11-2)13-12-16-14-17(3,4)19(7,8)18(5,6)15-16/h14H,10-13,15H2,1-9H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.516 g/mol  logS: -1.51691  SlogP: 3.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128431  Sterimol/B1: 2.62759  Sterimol/B2: 3.44162  Sterimol/B3: 4.09678
  Sterimol/B4: 6.88573  Sterimol/L: 14.3203 
 
 Surface and Volume Properties
  Accessible surface: 525.888  Positive charged surface: 418.087  Negative charged surface: 107.801  Volume: 328.625
  Hydrophobic surface: 370.63  Hydrophilic surface: 155.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.