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FDA-ZINC00000504

 MMsINC code: MMs01724782
Type: Neutral
Formula: C18H21N2+
SMILES:   [NH+]1(CC2N(CC1)c1c(Cc3c2cccc3)cccc1)C
InChI:   InChI=1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -3.25996  SlogP: 1.76227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138912  Sterimol/B1: 3.38743  Sterimol/B2: 3.45658  Sterimol/B3: 3.70979
  Sterimol/B4: 7.58927  Sterimol/L: 13.1126 
 
 Surface and Volume Properties
  Accessible surface: 482.394  Positive charged surface: 347.925  Negative charged surface: 134.469  Volume: 283
  Hydrophobic surface: 435.729  Hydrophilic surface: 46.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01724783
FDA-ZINC00000504