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ASINEX-ZINC05000183

 MMsINC code: MMs00429185
Type: Neutral
Formula: C20H23N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NCc1ccccc1C
InChI:   InChI=1/C20H23N3O3/c1-14-7-5-6-8-15(14)12-21-19(25)18-11-17(24)13-23(18)20(26)22-16-9-3-2-4-10-16/h2-10,17-18,24H,11-13H2,1H3,(H,21,25)(H,22,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.88466  SlogP: 2.54492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676527  Sterimol/B1: 2.89889  Sterimol/B2: 3.0648  Sterimol/B3: 4.42256
  Sterimol/B4: 8.74113  Sterimol/L: 17.4968 
 
 Surface and Volume Properties
  Accessible surface: 637.068  Positive charged surface: 399.632  Negative charged surface: 237.437  Volume: 345.5
  Hydrophobic surface: 528.138  Hydrophilic surface: 108.93
 
 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.