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CHEMDIV-ZINC05545675

 MMsINC code: MMs00996564
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c(n(Cc3cc(ccc3C)C)c1C(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-13(2)19-20-17-7-5-6-8-18(17)21(19)12-16-11-14(3)9-10-15(16)4/h5-11,13H,12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -4.78577  SlogP: 4.51034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325844  Sterimol/B1: 2.13649  Sterimol/B2: 2.4269  Sterimol/B3: 6.61933
  Sterimol/B4: 9.00018  Sterimol/L: 13.3734 
 
 Surface and Volume Properties
  Accessible surface: 535.865  Positive charged surface: 348.111  Negative charged surface: 187.754  Volume: 309.375
  Hydrophobic surface: 471.466  Hydrophilic surface: 64.399
 
 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


MMs00996565
CHEMDIV-ZINC05545675