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ENAMINE-ZINC01457660

 MMsINC code: MMs01240455
Type: Neutral
Formula: C19H18F2N3O3+
SMILES:   FC(F)Oc1ccc(cc1OC)CC(C#N)(CO)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H17F2N3O3/c1-26-16-8-12(6-7-15(16)27-18(20)21)9-19(10-22,11-25)17-23-13-4-2-3-5-14(13)24-17/h2-8,18,25H,9,11H2,1H3,(H,23,24)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.367 g/mol  logS: -3.58499  SlogP: 3.00825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466087  Sterimol/B1: 2.19545  Sterimol/B2: 3.16706  Sterimol/B3: 3.94338
  Sterimol/B4: 7.66233  Sterimol/L: 18.0593 
 
 Surface and Volume Properties
  Accessible surface: 606.995  Positive charged surface: 382.518  Negative charged surface: 224.477  Volume: 336
  Hydrophobic surface: 393.512  Hydrophilic surface: 213.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs01240456
ENAMINE-ZINC01457660


MMs01240457
ENAMINE-ZINC01457660


MMs01240458
ENAMINE-ZINC01457660