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MAYBRIDGE-ZINC02141878

 MMsINC code: MMs02158226
Type: Neutral
Formula: C17H19F4N3O2
SMILES:   Fc1ccc(OCC(O)CNCCNc2ncccc2C(F)(F)F)cc1
InChI:   InChI=1/C17H19F4N3O2/c18-12-3-5-14(6-4-12)26-11-13(25)10-22-8-9-24-16-15(17(19,20)21)2-1-7-23-16/h1-7,13,22,25H,8-11H2,(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.35 g/mol  logS: -2.99511  SlogP: 2.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119452  Sterimol/B1: 2.48993  Sterimol/B2: 3.35471  Sterimol/B3: 3.37157
  Sterimol/B4: 5.54188  Sterimol/L: 21.2373 
 
 Surface and Volume Properties
  Accessible surface: 637.066  Positive charged surface: 368.681  Negative charged surface: 268.385  Volume: 322.625
  Hydrophobic surface: 458.202  Hydrophilic surface: 178.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02158227
MAYBRIDGE-ZINC02141878