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ENAMINE-ZINC06578869

 MMsINC code: MMs01676287
Type: Neutral
Formula: C20H23F3N4O
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(C(=O)N(C)c1ccccc1)C
InChI:   InChI=1/C20H23F3N4O/c1-15(19(28)25(2)17-6-4-3-5-7-17)26-10-12-27(13-11-26)18-9-8-16(14-24-18)20(21,22)23/h3-9,14-15H,10-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -3.68634  SlogP: 3.5854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508724  Sterimol/B1: 2.25441  Sterimol/B2: 2.52547  Sterimol/B3: 4.57637
  Sterimol/B4: 7.79934  Sterimol/L: 19.1739 
 
 Surface and Volume Properties
  Accessible surface: 632.079  Positive charged surface: 383.467  Negative charged surface: 248.612  Volume: 355.125
  Hydrophobic surface: 475.865  Hydrophilic surface: 156.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01676288
ENAMINE-ZINC06578869