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PUBCHEM-ZINC06627798

 MMsINC code: MMs03829465
Type: Neutral
Formula: C18H19ClF3N3
SMILES:   Clc1ccc(cc1C(F)(F)F)C(N1CCNCC1)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/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.818 g/mol  logS: -3.7861  SlogP: 4.46382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191102  Sterimol/B1: 2.62599  Sterimol/B2: 3.99233  Sterimol/B3: 4.22686
  Sterimol/B4: 9.47584  Sterimol/L: 13.9276 
 
 Surface and Volume Properties
  Accessible surface: 581.076  Positive charged surface: 336.095  Negative charged surface: 244.981  Volume: 324.5
  Hydrophobic surface: 453.411  Hydrophilic surface: 127.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03829466
PUBCHEM-ZINC06627798