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IBS-ZINC05346269

 MMsINC code: MMs01941891
Type: Neutral
Formula: C21H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)\C=C\C(=O)Nc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C21H22F3N3O/c1-26-11-13-27(14-12-26)19-8-6-18(7-9-19)25-20(28)10-5-16-3-2-4-17(15-16)21(22,23)24/h2-10,15H,11-14H2,1H3,(H,25,28)/b10-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.421 g/mol  logS: -4.89138  SlogP: 4.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186101  Sterimol/B1: 2.97187  Sterimol/B2: 3.32545  Sterimol/B3: 3.71145
  Sterimol/B4: 5.81982  Sterimol/L: 21.9352 
 
 Surface and Volume Properties
  Accessible surface: 658.266  Positive charged surface: 391.778  Negative charged surface: 266.488  Volume: 358.25
  Hydrophobic surface: 490.788  Hydrophilic surface: 167.478
 
 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


MMs01941892
IBS-ZINC05346269