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COMGENEX-ZINC06874373

 MMsINC code: MMs01220980
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(Cc1ccccc1)C(=O)NCCOC
InChI:   InChI=1/C22H24FN3O4/c1-29-12-11-24-21(27)19(13-15-5-3-2-4-6-15)25-22(28)20-14-18(26-30-20)16-7-9-17(23)10-8-16/h2-10,19-20H,11-14H2,1H3,(H,24,27)(H,25,28)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.449 g/mol  logS: -4.56023  SlogP: 1.80877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517195  Sterimol/B1: 2.57352  Sterimol/B2: 3.0185  Sterimol/B3: 5.10565
  Sterimol/B4: 10.0516  Sterimol/L: 19.192 
 
 Surface and Volume Properties
  Accessible surface: 709.446  Positive charged surface: 456.179  Negative charged surface: 253.266  Volume: 385.875
  Hydrophobic surface: 601.664  Hydrophilic surface: 107.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.