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ENAMINE-ZINC03456791

 MMsINC code: MMs01454514
Type: Neutral
Formula: C20H19ClFN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C)c2ccc(F)cc2)C1=O)C
InChI:   InChI=1/C20H19ClFN3O3/c1-12(13-3-9-16(22)10-4-13)23-17(26)11-25-18(27)20(2,24-19(25)28)14-5-7-15(21)8-6-14/h3-10,12H,11H2,1-2H3,(H,23,26)(H,24,28)/t12-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.841 g/mol  logS: -5.42655  SlogP: 3.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672168  Sterimol/B1: 1.969  Sterimol/B2: 3.70895  Sterimol/B3: 4.82558
  Sterimol/B4: 6.49816  Sterimol/L: 20.3188 
 
 Surface and Volume Properties
  Accessible surface: 652.057  Positive charged surface: 320.539  Negative charged surface: 331.519  Volume: 358.5
  Hydrophobic surface: 499.116  Hydrophilic surface: 152.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.