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CHEMDIV-ZINC01447780

 MMsINC code: MMs00865984
Type: Neutral
Formula: C19H23N2+
SMILES:   [nH+]1c2c(n(Cc3cc(ccc3)C)c1CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-14(2)11-19-20-17-9-4-5-10-18(17)21(19)13-16-8-6-7-15(3)12-16/h4-10,12,14H,11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4975 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: 0.155844  Sterimol/B1: 3.36533  Sterimol/B2: 3.56289  Sterimol/B3: 4.12646
  Sterimol/B4: 7.72672  Sterimol/L: 14.51 
 
 Surface and Volume Properties
  Accessible surface: 557.361  Positive charged surface: 366.062  Negative charged surface: 191.299  Volume: 308.75
  Hydrophobic surface: 484.567  Hydrophilic surface: 72.794
 
 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


MMs00865985
CHEMDIV-ZINC01447780