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ASINEX-ZINC05000146

 MMsINC code: MMs00429159
Type: Neutral
Formula: C20H22FN3O3
SMILES:   Fc1cc(ccc1)CCNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C20H22FN3O3/c21-15-6-4-5-14(11-15)9-10-22-19(26)18-12-17(25)13-24(18)20(27)23-16-7-2-1-3-8-16/h1-8,11,17-18,25H,9-10,12-13H2,(H,22,26)(H,23,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.412 g/mol  logS: -3.76719  SlogP: 2.15167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617917  Sterimol/B1: 2.49103  Sterimol/B2: 3.46198  Sterimol/B3: 3.55175
  Sterimol/B4: 10.6606  Sterimol/L: 16.9585 
 
 Surface and Volume Properties
  Accessible surface: 660.015  Positive charged surface: 406.049  Negative charged surface: 253.966  Volume: 346.125
  Hydrophobic surface: 546.265  Hydrophilic surface: 113.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.