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CHEMBRIDGE-ZINC02340677

 MMsINC code: MMs00707674
Type: Ionized
Formula: C20H25N8O+
SMILES:   O(C)c1ccc(Nc2nc(nc(n2)N)C[NH+]2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C20H24N8O/c1-29-16-7-5-15(6-8-16)23-20-25-17(24-19(21)26-20)14-27-10-12-28(13-11-27)18-4-2-3-9-22-18/h2-9H,10-14H2,1H3,(H3,21,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.475 g/mol  logS: -3.64785  SlogP: 0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764649  Sterimol/B1: 2.7846  Sterimol/B2: 3.31546  Sterimol/B3: 5.29707
  Sterimol/B4: 7.14964  Sterimol/L: 21.6344 
 
 Surface and Volume Properties
  Accessible surface: 701.023  Positive charged surface: 541.595  Negative charged surface: 159.428  Volume: 382.375
  Hydrophobic surface: 512.999  Hydrophilic surface: 188.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00707673
CHEMBRIDGE-ZINC02340677