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CHEMDIV-ZINC00247515

 MMsINC code: MMs00845903
Type: Neutral
Formula: C18H17N4+
SMILES:   [nH+]1c2c([nH]c1-c1ccc(N(C)C)cc1)c1c(nc2)cccc1
InChI:   InChI=1/C18H16N4/c1-22(2)13-9-7-12(8-10-13)18-20-16-11-19-15-6-4-3-5-14(15)17(16)21-18/h3-11H,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.362 g/mol  logS: -4.9818  SlogP: 3.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147942  Sterimol/B1: 2.52874  Sterimol/B2: 3.46917  Sterimol/B3: 4.26984
  Sterimol/B4: 5.30243  Sterimol/L: 17.6937 
 
 Surface and Volume Properties
  Accessible surface: 540.757  Positive charged surface: 396.606  Negative charged surface: 144.152  Volume: 289.75
  Hydrophobic surface: 434.059  Hydrophilic surface: 106.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00845904
CHEMDIV-ZINC00247515