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PEAKDALE-ZINC01738280

 MMsINC code: MMs02614378
Type: Neutral
Formula: C21H21N6+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ncccc1)-c1ccccc1
InChI:   InChI=1/C21H20N6/c1-2-7-17(8-3-1)21-25-19(18-9-4-5-10-23-18)15-20(26-21)24-11-6-13-27-14-12-22-16-27/h1-5,7-10,12,14-16H,6,11,13H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.441 g/mol  logS: -4.65691  SlogP: 3.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187845  Sterimol/B1: 2.69951  Sterimol/B2: 3.41439  Sterimol/B3: 3.56622
  Sterimol/B4: 12.0963  Sterimol/L: 18.2976 
 
 Surface and Volume Properties
  Accessible surface: 675.837  Positive charged surface: 496.78  Negative charged surface: 173.361  Volume: 361
  Hydrophobic surface: 494.203  Hydrophilic surface: 181.634
 
 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


MMs02614379
PEAKDALE-ZINC01738280