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PEAKDALE-ZINC01738993

 MMsINC code: MMs02614558
Type: Neutral
Formula: C22H21FN5+
SMILES:   Fc1ccccc1-c1nc(nc(NCCCn2cc[nH+]c2)c1)-c1ccccc1
InChI:   InChI=1/C22H20FN5/c23-19-10-5-4-9-18(19)20-15-21(25-11-6-13-28-14-12-24-16-28)27-22(26-20)17-7-2-1-3-8-17/h1-5,7-10,12,14-16H,6,11,13H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.443 g/mol  logS: -6.24123  SlogP: 4.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357142  Sterimol/B1: 2.59937  Sterimol/B2: 3.37324  Sterimol/B3: 3.63999
  Sterimol/B4: 12.0181  Sterimol/L: 18.1475 
 
 Surface and Volume Properties
  Accessible surface: 694.23  Positive charged surface: 481.328  Negative charged surface: 204.144  Volume: 368.25
  Hydrophobic surface: 530.622  Hydrophilic surface: 163.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02614559
PEAKDALE-ZINC01738993