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KEYORGANICS-ZINC02582788

 MMsINC code: MMs02111085
Type: Neutral
Formula: C19H18F5N3O
SMILES:   Fc1cc(NC(=O)CN2CCN(CC2)c2cc(ccc2)C(F)(F)F)ccc1F
InChI:   InChI=1/C19H18F5N3O/c20-16-5-4-14(11-17(16)21)25-18(28)12-26-6-8-27(9-7-26)15-3-1-2-13(10-15)19(22,23)24/h1-5,10-11H,6-9,12H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.363 g/mol  logS: -5.00196  SlogP: 4.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540154  Sterimol/B1: 2.54172  Sterimol/B2: 4.23316  Sterimol/B3: 4.99567
  Sterimol/B4: 5.68941  Sterimol/L: 18.3934 
 
 Surface and Volume Properties
  Accessible surface: 617.525  Positive charged surface: 326.783  Negative charged surface: 290.742  Volume: 331.875
  Hydrophobic surface: 463.293  Hydrophilic surface: 154.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02111086
KEYORGANICS-ZINC02582788