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CHEMDIV-ZINC04195485

 MMsINC code: MMs00932381
Type: Neutral
Formula: C24H25F3N4O2
SMILES:   FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C24H25F3N4O2/c1-32-20-9-8-18(14-21(20)33-2)19-15-22(24(25,26)27)29-23(28-19)31-12-10-30(11-13-31)16-17-6-4-3-5-7-17/h3-9,14-15H,10-13,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.484 g/mol  logS: -6.33693  SlogP: 5.0797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599648  Sterimol/B1: 3.51634  Sterimol/B2: 4.15789  Sterimol/B3: 4.68915
  Sterimol/B4: 9.03326  Sterimol/L: 19.2021 
 
 Surface and Volume Properties
  Accessible surface: 741.975  Positive charged surface: 480.983  Negative charged surface: 255.456  Volume: 417.25
  Hydrophobic surface: 578.856  Hydrophilic surface: 163.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00932382
CHEMDIV-ZINC04195485