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MAYBRIDGE-ZINC04324457

 MMsINC code: MMs02166586
Type: Neutral
Formula: C19H22F3N3O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(O)COc1ccccc1
InChI:   InChI=1/C19H22F3N3O2/c20-19(21,22)15-6-7-18(23-12-15)25-10-8-24(9-11-25)13-16(26)14-27-17-4-2-1-3-5-17/h1-7,12,16,26H,8-11,13-14H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.398 g/mol  logS: -3.11087  SlogP: 2.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220455  Sterimol/B1: 3.10996  Sterimol/B2: 3.856  Sterimol/B3: 3.87712
  Sterimol/B4: 4.26951  Sterimol/L: 21.5033 
 
 Surface and Volume Properties
  Accessible surface: 651.87  Positive charged surface: 401.587  Negative charged surface: 250.283  Volume: 343.375
  Hydrophobic surface: 476.947  Hydrophilic surface: 174.923
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02166587
MAYBRIDGE-ZINC04324457