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CHEMBLOCK-ZINC00028969

 MMsINC code: MMs00485567
Type: Neutral
Formula: C15H20N3+
SMILES:   [NH+](CCc1[nH]c2c(cc(cc2)C)c1CC#N)(C)C
InChI:   InChI=1/C15H19N3/c1-11-4-5-14-13(10-11)12(6-8-16)15(17-14)7-9-18(2)3/h4-5,10,17H,6-7,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.346 g/mol  logS: -2.62255  SlogP: 1.22934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766408  Sterimol/B1: 2.9179  Sterimol/B2: 4.76639  Sterimol/B3: 4.97098
  Sterimol/B4: 5.40534  Sterimol/L: 14.9953 
 
 Surface and Volume Properties
  Accessible surface: 517.786  Positive charged surface: 372.188  Negative charged surface: 140.878  Volume: 265.5
  Hydrophobic surface: 356.79  Hydrophilic surface: 160.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00485568
CHEMBLOCK-ZINC00028969