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ENAMINE-ZINC05266164

 MMsINC code: MMs01605314
Type: Neutral
Formula: C20H19FN3O3+
SMILES:   Fc1ccc(-n2c[nH+]cc2C(OCC(=O)Nc2cc(C)c(cc2)C)=O)cc1
InChI:   InChI=1/C20H18FN3O3/c1-13-3-6-16(9-14(13)2)23-19(25)11-27-20(26)18-10-22-12-24(18)17-7-4-15(21)5-8-17/h3-10,12H,11H2,1-2H3,(H,23,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.388 g/mol  logS: -5.45648  SlogP: 2.84284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384022  Sterimol/B1: 2.543  Sterimol/B2: 4.27034  Sterimol/B3: 4.30397
  Sterimol/B4: 6.51126  Sterimol/L: 17.3801 
 
 Surface and Volume Properties
  Accessible surface: 618.124  Positive charged surface: 398.028  Negative charged surface: 220.096  Volume: 347.625
  Hydrophobic surface: 462.913  Hydrophilic surface: 155.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01605315
ENAMINE-ZINC05266164