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CHEMDIV-ZINC06752638

 MMsINC code: MMs01015837
Type: Neutral
Formula: C18H21N2+
SMILES:   [nH+]1c2c(n(CC(C)C)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C18H20N2/c1-13(2)12-20-17-10-5-4-9-16(17)19-18(20)15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -5.56453  SlogP: 4.35322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179138  Sterimol/B1: 2.40884  Sterimol/B2: 4.0988  Sterimol/B3: 6.0212
  Sterimol/B4: 6.86014  Sterimol/L: 13.9889 
 
 Surface and Volume Properties
  Accessible surface: 526.222  Positive charged surface: 348.87  Negative charged surface: 177.352  Volume: 288.875
  Hydrophobic surface: 451.769  Hydrophilic surface: 74.453
 
 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


MMs01015838
CHEMDIV-ZINC06752638