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MAYBRIDGE-ZINC04299553

MMsINC code: MMs02163337

Type: Neutral
Formula: C17H21F3N4O3
SMILES:   FC(F)(F)c1nc(ncc1)NCCNCC(O)COc1ccc(OC)cc1
InChI:   InChI=1/C17H21F3N4O3/c1-26-13-2-4-14(5-3-13)27-11-12(25)10-21-8-9-23-16-22-7-6-15(24-16)17(18,19)20/h2-7,12,21,25H,8-11H2,1H3,(H,22,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.0351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.374 g/mol  logS: -3.35491  SlogP: 2.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00986231  Sterimol/B1: 2.38693  Sterimol/B2: 2.5234  Sterimol/B3: 3.32019
  Sterimol/B4: 6.21518  Sterimol/L: 23.5274 
 
 Surface and Volume Properties
  Accessible surface: 682.998  Positive charged surface: 446.39  Negative charged surface: 236.608  Volume: 340.875
  Hydrophobic surface: 444.172  Hydrophilic surface: 238.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.