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IBS-ZINC05455103

 MMsINC code: MMs01949838
Type: Neutral
Formula: C23H21FN3+
SMILES:   Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccccc1C)cccc3
InChI:   InChI=1/C23H20FN3/c1-15-6-2-3-7-18(15)22-14-20(16-10-12-17(24)13-11-16)26-23-25-19-8-4-5-9-21(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)=21.4021 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: 0.163593  Sterimol/B1: 2.13112  Sterimol/B2: 2.93203  Sterimol/B3: 6.68355
  Sterimol/B4: 9.19752  Sterimol/L: 15.6954 
 
 Surface and Volume Properties
  Accessible surface: 601.734  Positive charged surface: 357.204  Negative charged surface: 244.53  Volume: 356.25
  Hydrophobic surface: 540.345  Hydrophilic surface: 61.389
 
 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


MMs01949839
IBS-ZINC05455103