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ASINEX-ZINC05000149

 MMsINC code: MMs00429162
Type: Neutral
Formula: C20H22FN3O3
SMILES:   Fc1ccccc1CCNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C20H22FN3O3/c21-17-9-5-4-6-14(17)10-11-22-19(26)18-12-16(25)13-24(18)20(27)23-15-7-2-1-3-8-15/h1-9,16,18,25H,10-13H2,(H,22,26)(H,23,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5939 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: 0.0653092  Sterimol/B1: 2.4897  Sterimol/B2: 3.40445  Sterimol/B3: 3.6875
  Sterimol/B4: 10.0828  Sterimol/L: 16.9592 
 
 Surface and Volume Properties
  Accessible surface: 660.179  Positive charged surface: 406.564  Negative charged surface: 253.615  Volume: 349.125
  Hydrophobic surface: 547.063  Hydrophilic surface: 113.116
 
 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.