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MAYBRIDGE-ZINC04299477

 MMsINC code: MMs02163243
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)c1ccc(nc1)NCCNCC(O)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C19H21F3N4O/c20-19(21,22)15-5-6-18(25-11-15)24-9-8-23-12-16(27)13-26-10-7-14-3-1-2-4-17(14)26/h1-7,10-11,16,23,27H,8-9,12-13H2,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -2.83366  SlogP: 3.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418508  Sterimol/B1: 2.27574  Sterimol/B2: 3.2559  Sterimol/B3: 4.53877
  Sterimol/B4: 6.12042  Sterimol/L: 20.9324 
 
 Surface and Volume Properties
  Accessible surface: 654.6  Positive charged surface: 374.853  Negative charged surface: 273.904  Volume: 343.125
  Hydrophobic surface: 446.537  Hydrophilic surface: 208.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02163244
MAYBRIDGE-ZINC04299477