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CHEMBRIDGE-ZINC04989548

 MMsINC code: MMs00821839
Type: Tautomer
Formula: C16H28N2+2
SMILES:   [NH+](CC[NH+](CC)CC)(C)C1Cc2c(C1)cccc2
InChI:   InChI=1/C16H26N2/c1-4-18(5-2)11-10-17(3)16-12-14-8-6-7-9-15(14)13-16/h6-9,16H,4-5,10-13H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.0052  SlogP: -0.40686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093246  Sterimol/B1: 2.31074  Sterimol/B2: 3.67369  Sterimol/B3: 3.80643
  Sterimol/B4: 5.61795  Sterimol/L: 16.1304 
 
 Surface and Volume Properties
  Accessible surface: 529.062  Positive charged surface: 406.966  Negative charged surface: 122.096  Volume: 293.875
  Hydrophobic surface: 439.244  Hydrophilic surface: 89.818
 
 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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Parent related molecule:


MMs00821838
CHEMBRIDGE-ZINC04989548