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MAYBRIDGE-ZINC04299616

 MMsINC code: MMs02163412
Type: Neutral
Formula: C20H20F3N5O2
SMILES:   FC(F)(F)c1nc(ncc1)N1CCN(CC1)CCCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H20F3N5O2/c21-20(22,23)16-6-7-24-19(25-16)27-12-10-26(11-13-27)8-3-9-28-17(29)14-4-1-2-5-15(14)18(28)30/h1-2,4-7H,3,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.407 g/mol  logS: -4.61905  SlogP: 2.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529893  Sterimol/B1: 2.82106  Sterimol/B2: 3.88224  Sterimol/B3: 4.15874
  Sterimol/B4: 7.19868  Sterimol/L: 19.237 
 
 Surface and Volume Properties
  Accessible surface: 673.309  Positive charged surface: 407.488  Negative charged surface: 265.82  Volume: 363.375
  Hydrophobic surface: 455.682  Hydrophilic surface: 217.627
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02163413
MAYBRIDGE-ZINC04299616