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PEAKDALE-ZINC01738196

 MMsINC code: MMs02614354
Type: Neutral
Formula: C21H21N6+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ccccc1)-c1cccnc1
InChI:   InChI=1/C21H20N6/c1-2-6-17(7-3-1)19-14-20(24-10-5-12-27-13-11-23-16-27)26-21(25-19)18-8-4-9-22-15-18/h1-4,6-9,11,13-16H,5,10,12H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.441 g/mol  logS: -4.68811  SlogP: 3.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029724  Sterimol/B1: 2.40378  Sterimol/B2: 3.43411  Sterimol/B3: 3.51001
  Sterimol/B4: 12.0743  Sterimol/L: 17.4865 
 
 Surface and Volume Properties
  Accessible surface: 679.302  Positive charged surface: 510.06  Negative charged surface: 159.539  Volume: 362.5
  Hydrophobic surface: 497.813  Hydrophilic surface: 181.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02614355
PEAKDALE-ZINC01738196