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IFLAB-ZINC04497454

 MMsINC code: MMs02055315
Type: Neutral
Formula: C21H18FN3O3
SMILES:   Fc1ccc(N2CC(NC(=O)C(=O)c3c4c([nH]c3C)cccc4)CC2=O)cc1
InChI:   InChI=1/C21H18FN3O3/c1-12-19(16-4-2-3-5-17(16)23-12)20(27)21(28)24-14-10-18(26)25(11-14)15-8-6-13(22)7-9-15/h2-9,14,23H,10-11H2,1H3,(H,24,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.391 g/mol  logS: -4.68183  SlogP: 2.71982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260323  Sterimol/B1: 2.15379  Sterimol/B2: 3.37124  Sterimol/B3: 3.45888
  Sterimol/B4: 8.40525  Sterimol/L: 19.5284 
 
 Surface and Volume Properties
  Accessible surface: 632.606  Positive charged surface: 343.436  Negative charged surface: 284.888  Volume: 345.875
  Hydrophobic surface: 503.882  Hydrophilic surface: 128.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.