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IBS-ZINC05459499

 MMsINC code: MMs01950406
Type: Neutral
Formula: C23H21FN3+
SMILES:   Fc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccc(cc1)C)cccc3
InChI:   InChI=1/C23H20FN3/c1-15-6-8-17(9-7-15)22-14-20(16-10-12-18(24)13-11-16)26-23-25-19-4-2-3-5-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/p+1/t20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7903 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: 0.118912  Sterimol/B1: 2.44964  Sterimol/B2: 3.1858  Sterimol/B3: 4.63991
  Sterimol/B4: 10.401  Sterimol/L: 15.5285 
 
 Surface and Volume Properties
  Accessible surface: 619.118  Positive charged surface: 378.421  Negative charged surface: 240.697  Volume: 355.625
  Hydrophobic surface: 555.282  Hydrophilic surface: 63.836
 
 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


MMs01950407
IBS-ZINC05459499