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ASINEX-ZINC00380941

 MMsINC code: MMs00127453
Type: Neutral
Formula: C17H25N8+
SMILES:   [nH+]1c2c([nH]c1N(C)c1nc(nc(n1)NC(C)C)NC(C)C)cccc2
InChI:   InChI=1/C17H24N8/c1-10(2)18-14-22-15(19-11(3)4)24-17(23-14)25(5)16-20-12-8-6-7-9-13(12)21-16/h6-11H,1-5H3,(H,20,21)(H2,18,19,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-99.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.443 g/mol  logS: -5.9055  SlogP: 2.5755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412065  Sterimol/B1: 2.23622  Sterimol/B2: 3.22675  Sterimol/B3: 4.58578
  Sterimol/B4: 8.63366  Sterimol/L: 17.4633 
 
 Surface and Volume Properties
  Accessible surface: 638.054  Positive charged surface: 474.288  Negative charged surface: 163.766  Volume: 342.25
  Hydrophobic surface: 444.058  Hydrophilic surface: 193.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs00127454
ASINEX-ZINC00380941