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CHEMBRIDGE-ZINC00468917

 MMsINC code: MMs00626029
Type: Neutral
Formula: C18H21N2+
SMILES:   [nH+]1c2c(n(Cc3cc(ccc3)C)c1C(C)C)cccc2
InChI:   InChI=1/C18H20N2/c1-13(2)18-19-16-9-4-5-10-17(16)20(18)12-15-8-6-7-14(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)=39.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -4.31185  SlogP: 4.20192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145413  Sterimol/B1: 3.41735  Sterimol/B2: 4.05199  Sterimol/B3: 4.10918
  Sterimol/B4: 6.26196  Sterimol/L: 14.5067 
 
 Surface and Volume Properties
  Accessible surface: 518.332  Positive charged surface: 342.26  Negative charged surface: 176.072  Volume: 290.375
  Hydrophobic surface: 448.684  Hydrophilic surface: 69.648
 
 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


MMs00626030
CHEMBRIDGE-ZINC00468917