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KEYORGANICS-ZINC01095928

 MMsINC code: MMs02093830
Type: Neutral
Formula: C19H19F4N3O
SMILES:   Fc1ccc(N2CCN(CC2)CC(=O)Nc2cc(ccc2)C(F)(F)F)cc1
InChI:   InChI=1/C19H19F4N3O/c20-15-4-6-17(7-5-15)26-10-8-25(9-11-26)13-18(27)24-16-3-1-2-14(12-16)19(21,22)23/h1-7,12H,8-11,13H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.373 g/mol  logS: -4.70698  SlogP: 3.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066202  Sterimol/B1: 2.80505  Sterimol/B2: 4.12501  Sterimol/B3: 4.94853
  Sterimol/B4: 5.18639  Sterimol/L: 18.1241 
 
 Surface and Volume Properties
  Accessible surface: 611.274  Positive charged surface: 334.601  Negative charged surface: 276.673  Volume: 331
  Hydrophobic surface: 461.558  Hydrophilic surface: 149.716
 
 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


MMs02093831
KEYORGANICS-ZINC01095928