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PEAKDALE-ZINC01739064

 MMsINC code: MMs02614575
Type: Ionized
Formula: C22H25FN5O+
SMILES:   Fc1ccccc1-c1nc(nc(NCCC[NH+]2CCOCC2)c1)-c1ncccc1
InChI:   InChI=1/C22H24FN5O/c23-18-7-2-1-6-17(18)20-16-21(25-10-5-11-28-12-14-29-15-13-28)27-22(26-20)19-8-3-4-9-24-19/h1-4,6-9,16H,5,10-15H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -4.84869  SlogP: 2.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349339  Sterimol/B1: 2.32522  Sterimol/B2: 2.76417  Sterimol/B3: 4.63663
  Sterimol/B4: 11.8307  Sterimol/L: 18.4573 
 
 Surface and Volume Properties
  Accessible surface: 712.572  Positive charged surface: 513.349  Negative charged surface: 197.452  Volume: 385.625
  Hydrophobic surface: 605.465  Hydrophilic surface: 107.107
 
 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:


MMs02614574
PEAKDALE-ZINC01739064