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MAYBRIDGE-ZINC04324552

 MMsINC code: MMs02166662
Type: Neutral
Formula: C20H22F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(O)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H22F3N3O3/c21-20(22,23)15-2-4-19(24-12-15)26-7-5-25(6-8-26)13-16(27)14-1-3-17-18(11-14)29-10-9-28-17/h1-4,11-12,16,27H,5-10,13H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.408 g/mol  logS: -3.28365  SlogP: 3.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036613  Sterimol/B1: 2.49217  Sterimol/B2: 2.99646  Sterimol/B3: 4.40371
  Sterimol/B4: 5.60117  Sterimol/L: 21.2948 
 
 Surface and Volume Properties
  Accessible surface: 651.495  Positive charged surface: 429.146  Negative charged surface: 222.349  Volume: 357
  Hydrophobic surface: 467.761  Hydrophilic surface: 183.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02166663
MAYBRIDGE-ZINC04324552