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PEAKDALE-ZINC01738933

 MMsINC code: MMs02614539
Type: Ionized
Formula: C22H25FN5O+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCC[NH+]2CCOCC2)c1)-c1ccncc1
InChI:   InChI=1/C22H24FN5O/c23-19-4-2-17(3-5-19)20-16-21(25-8-1-11-28-12-14-29-15-13-28)27-22(26-20)18-6-9-24-10-7-18/h2-7,9-10,16H,1,8,11-15H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -4.87989  SlogP: 2.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259292  Sterimol/B1: 2.60995  Sterimol/B2: 3.85006  Sterimol/B3: 4.92304
  Sterimol/B4: 9.70451  Sterimol/L: 18.3847 
 
 Surface and Volume Properties
  Accessible surface: 704.163  Positive charged surface: 512.392  Negative charged surface: 182.528  Volume: 385.75
  Hydrophobic surface: 595.589  Hydrophilic surface: 108.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02614538
PEAKDALE-ZINC01738933