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PUBCHEM-ZINC04239449

 MMsINC code: MMs03106895
Type: Ionized
Formula: C17H21N6+
SMILES:   [nH+]1c[nH]cc1CCNc1ncncc1-c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H20N6/c1-23(2)15-5-3-13(4-6-15)16-10-19-12-22-17(16)20-8-7-14-9-18-11-21-14/h3-6,9-12H,7-8H2,1-2H3,(H,18,21)(H,19,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -3.31137  SlogP: 2.00637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908018  Sterimol/B1: 2.17626  Sterimol/B2: 2.45748  Sterimol/B3: 4.86146
  Sterimol/B4: 8.72043  Sterimol/L: 16.0468 
 
 Surface and Volume Properties
  Accessible surface: 603.522  Positive charged surface: 529.437  Negative charged surface: 73.8348  Volume: 315.875
  Hydrophobic surface: 421.235  Hydrophilic surface: 182.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03106894
PUBCHEM-ZINC04239449