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CHEMBRIDGE-ZINC00615639

 MMsINC code: MMs00634468
Type: Neutral
Formula: C16H25N2+
SMILES:   [nH+]1c2c(n(CC(C)C)c1C(CC)CC)cccc2
InChI:   InChI=1/C16H24N2/c1-5-13(6-2)16-17-14-9-7-8-10-15(14)18(16)11-12(3)4/h7-10,12-13H,5-6,11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -3.83122  SlogP: 4.2814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424982  Sterimol/B1: 2.30117  Sterimol/B2: 4.70281  Sterimol/B3: 6.74666
  Sterimol/B4: 7.46507  Sterimol/L: 11.8922 
 
 Surface and Volume Properties
  Accessible surface: 491.189  Positive charged surface: 345.726  Negative charged surface: 145.463  Volume: 282.375
  Hydrophobic surface: 401.222  Hydrophilic surface: 89.967
 
 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


MMs00634469
CHEMBRIDGE-ZINC00615639