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IBS-ZINC05460136

 MMsINC code: MMs01950525
Type: Neutral
Formula: C22H18ClFN3+
SMILES:   Clc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccccc1F)cccc3
InChI:   InChI=1/C22H17ClFN3/c23-15-11-9-14(10-12-15)19-13-21(16-5-1-2-6-17(16)24)27-20-8-4-3-7-18(20)25-22(27)26-19/h1-12,19,21H,13H2,(H,25,26)/p+1/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.858 g/mol  logS: -6.98808  SlogP: 5.5852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123757  Sterimol/B1: 2.52945  Sterimol/B2: 3.33706  Sterimol/B3: 5.43954
  Sterimol/B4: 8.67038  Sterimol/L: 16.6686 
 
 Surface and Volume Properties
  Accessible surface: 613.873  Positive charged surface: 328.215  Negative charged surface: 285.658  Volume: 353.625
  Hydrophobic surface: 550.066  Hydrophilic surface: 63.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01950526
IBS-ZINC05460136