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CHEMBRIDGE-ZINC00316012

 MMsINC code: MMs00607591
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c(n(Cc3ccccc3C)c1CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)12-19-20-17-10-6-7-11-18(17)21(19)13-16-9-5-4-8-15(16)3/h4-11,14H,12-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -5.14052  SlogP: 4.27699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212821  Sterimol/B1: 2.00722  Sterimol/B2: 3.25787  Sterimol/B3: 6.84088
  Sterimol/B4: 8.75059  Sterimol/L: 12.8319 
 
 Surface and Volume Properties
  Accessible surface: 550.48  Positive charged surface: 352.455  Negative charged surface: 198.025  Volume: 310.25
  Hydrophobic surface: 480.976  Hydrophilic surface: 69.504
 
 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


MMs00607592
CHEMBRIDGE-ZINC00316012