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PUBCHEM-ZINC06627851

 MMsINC code: MMs03829514
Type: Ionized
Formula: C18H20ClF3N3+
SMILES:   Clc1ccc(cc1C(F)(F)F)C([NH+]1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C18H19ClF3N3/c1-12-2-5-16(24-11-12)17(25-8-6-23-7-9-25)13-3-4-15(19)14(10-13)18(20,21)22/h2-5,10-11,17,23H,6-9H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.826 g/mol  logS: -3.76171  SlogP: 3.04672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187669  Sterimol/B1: 2.94616  Sterimol/B2: 4.04071  Sterimol/B3: 4.17951
  Sterimol/B4: 8.83207  Sterimol/L: 14.5119 
 
 Surface and Volume Properties
  Accessible surface: 593.818  Positive charged surface: 349.218  Negative charged surface: 244.601  Volume: 330.875
  Hydrophobic surface: 457.55  Hydrophilic surface: 136.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03829513
PUBCHEM-ZINC06627851