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ENAMINE-ZINC04178880

 MMsINC code: MMs01532499
Type: Neutral
Formula: C23H24F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCN(CC1)CC)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H24F3N3O/c1-2-28-12-14-29(15-13-28)21(17-5-8-18(9-6-17)23(24,25)26)19-10-7-16-4-3-11-27-20(16)22(19)30/h3-11,21,30H,2,12-15H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.459 g/mol  logS: -4.68131  SlogP: 5.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135379  Sterimol/B1: 3.45219  Sterimol/B2: 4.00195  Sterimol/B3: 4.18469
  Sterimol/B4: 9.4861  Sterimol/L: 16.6715 
 
 Surface and Volume Properties
  Accessible surface: 649.896  Positive charged surface: 405.115  Negative charged surface: 239.562  Volume: 380.375
  Hydrophobic surface: 470.945  Hydrophilic surface: 178.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01532500
ENAMINE-ZINC04178880