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ENAMINE-ZINC03545677

 MMsINC code: MMs01500688
Type: Neutral
Formula: C21H20FN3O4
SMILES:   Fc1ccc(cc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCOc1c2cccc1)C
InChI:   InChI=1/C21H20FN3O4/c1-13(14-6-8-15(22)9-7-14)23-18(26)12-25-19(27)21(24-20(25)28)10-11-29-17-5-3-2-4-16(17)21/h2-9,13H,10-12H2,1H3,(H,23,26)(H,24,28)/t13-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.406 g/mol  logS: -4.76604  SlogP: 2.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509593  Sterimol/B1: 2.10039  Sterimol/B2: 3.84648  Sterimol/B3: 6.15537
  Sterimol/B4: 6.38244  Sterimol/L: 19.2981 
 
 Surface and Volume Properties
  Accessible surface: 641.565  Positive charged surface: 366.469  Negative charged surface: 275.096  Volume: 356.375
  Hydrophobic surface: 497.303  Hydrophilic surface: 144.262
 
 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.