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IBS-ZINC05460329

 MMsINC code: MMs01950561
Type: Neutral
Formula: C23H21FN3+
SMILES:   Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1cc(ccc1)C)cccc3
InChI:   InChI=1/C23H20FN3/c1-15-5-4-6-17(13-15)22-14-20(16-9-11-18(24)12-10-16)26-23-25-19-7-2-3-8-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/p+1/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.44 g/mol  logS: -6.72771  SlogP: 5.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230197  Sterimol/B1: 2.16071  Sterimol/B2: 2.83238  Sterimol/B3: 5.22469
  Sterimol/B4: 10.46  Sterimol/L: 13.7022 
 
 Surface and Volume Properties
  Accessible surface: 601.043  Positive charged surface: 368.761  Negative charged surface: 232.282  Volume: 354.875
  Hydrophobic surface: 540.174  Hydrophilic surface: 60.869
 
 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


MMs01950562
IBS-ZINC05460329