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PEAKDALE-ZINC01738856

 MMsINC code: MMs02614521
Type: Neutral
Formula: C21H20FN6+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)-c1ncccc1
InChI:   InChI=1/C21H19FN6/c22-17-7-5-16(6-8-17)19-14-20(25-10-3-12-28-13-11-23-15-28)27-21(26-19)18-4-1-2-9-24-18/h1-2,4-9,11,13-15H,3,10,12H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.431 g/mol  logS: -4.95189  SlogP: 3.7289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272422  Sterimol/B1: 2.47616  Sterimol/B2: 3.13563  Sterimol/B3: 3.81941
  Sterimol/B4: 12.2289  Sterimol/L: 18.0073 
 
 Surface and Volume Properties
  Accessible surface: 689.1  Positive charged surface: 498.156  Negative charged surface: 186.985  Volume: 364.125
  Hydrophobic surface: 504.575  Hydrophilic surface: 184.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02614522
PEAKDALE-ZINC01738856