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CHEMBRIDGE-ZINC00304561

 MMsINC code: MMs00604718
Type: Neutral
Formula: C18H20N3+
SMILES:   [nH+]1c2c(n(CC=C)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H19N3/c1-4-13-21-17-8-6-5-7-16(17)19-18(21)14-9-11-15(12-10-14)20(2)3/h4-12H,1,13H2,2-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.379 g/mol  logS: -4.7835  SlogP: 3.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931201  Sterimol/B1: 2.49136  Sterimol/B2: 4.8338  Sterimol/B3: 4.88957
  Sterimol/B4: 5.67966  Sterimol/L: 16.0176 
 
 Surface and Volume Properties
  Accessible surface: 547.411  Positive charged surface: 390.546  Negative charged surface: 156.865  Volume: 296.75
  Hydrophobic surface: 456.575  Hydrophilic surface: 90.836
 
 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


MMs00604719
CHEMBRIDGE-ZINC00304561