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ENAMINE-ZINC03336224

 MMsINC code: MMs01379967
Type: Tautomer
Formula: C20H20F2N2O3
SMILES:   FC(F)Oc1ccc(cc1OC)CN(CC(=O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C20H20F2N2O3/c1-24(11-13-7-8-18(27-20(21)22)19(9-13)26-2)12-17(25)15-10-23-16-6-4-3-5-14(15)16/h3-10,20,23H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.387 g/mol  logS: -3.83011  SlogP: 4.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935355  Sterimol/B1: 2.28315  Sterimol/B2: 4.23367  Sterimol/B3: 4.86927
  Sterimol/B4: 7.58795  Sterimol/L: 19.029 
 
 Surface and Volume Properties
  Accessible surface: 630.021  Positive charged surface: 396.466  Negative charged surface: 228.185  Volume: 340.75
  Hydrophobic surface: 459.298  Hydrophilic surface: 170.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01379966
ENAMINE-ZINC03336224