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COMGENEX-ZINC06711172

 MMsINC code: MMs01191283
Type: Neutral
Formula: C20H20FN3O4
SMILES:   Fc1cc(ccc1)C(=O)NC(C)c1nc2cc(ccc2n1CCOC)C(O)=O
InChI:   InChI=1/C20H20FN3O4/c1-12(22-19(25)13-4-3-5-15(21)10-13)18-23-16-11-14(20(26)27)6-7-17(16)24(18)8-9-28-2/h3-7,10-12H,8-9H2,1-2H3,(H,22,25)(H,26,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.395 g/mol  logS: -4.17867  SlogP: 3.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139222  Sterimol/B1: 2.01438  Sterimol/B2: 6.19197  Sterimol/B3: 6.98526
  Sterimol/B4: 7.31986  Sterimol/L: 17.2676 
 
 Surface and Volume Properties
  Accessible surface: 659.748  Positive charged surface: 399.991  Negative charged surface: 259.756  Volume: 354.375
  Hydrophobic surface: 483.821  Hydrophilic surface: 175.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01191284
COMGENEX-ZINC06711172