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CHEMBRIDGE-ZINC04757720

 MMsINC code: MMs00785780
Type: Neutral
Formula: C19H21F3N4O3
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C19H21F3N4O3/c1-3-29-18(27)26-10-8-25(9-11-26)17-23-15(12-16(24-17)19(20,21)22)13-4-6-14(28-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.396 g/mol  logS: -5.09137  SlogP: 3.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391596  Sterimol/B1: 2.22002  Sterimol/B2: 2.5409  Sterimol/B3: 5.23544
  Sterimol/B4: 9.38175  Sterimol/L: 19.6462 
 
 Surface and Volume Properties
  Accessible surface: 668.457  Positive charged surface: 429.252  Negative charged surface: 234.118  Volume: 356.5
  Hydrophobic surface: 463.331  Hydrophilic surface: 205.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.