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IBS-ZINC02295782

 MMsINC code: MMs01826263
Type: Ionized
Formula: C22H25F3N3O+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC(O)c2c3c([nH]c2C)cccc3)ccc1
InChI:   InChI=1/C22H24F3N3O/c1-15-21(18-7-2-3-8-19(18)26-15)20(29)14-27-9-11-28(12-10-27)17-6-4-5-16(13-17)22(23,24)25/h2-8,13,20,26,29H,9-12,14H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.456 g/mol  logS: -4.55983  SlogP: 3.34062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314243  Sterimol/B1: 2.20278  Sterimol/B2: 3.40499  Sterimol/B3: 3.5737
  Sterimol/B4: 8.27392  Sterimol/L: 19.2615 
 
 Surface and Volume Properties
  Accessible surface: 659.975  Positive charged surface: 384.938  Negative charged surface: 270.674  Volume: 376.5
  Hydrophobic surface: 478.011  Hydrophilic surface: 181.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01826262
IBS-ZINC02295782