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ASINEX-ZINC00810301

 MMsINC code: MMs00175007
Type: Neutral
Formula: C20H21N3O3
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1C
InChI:   InChI=1/C20H21N3O3/c1-13-5-3-4-6-18(13)23-12-15(11-19(23)25)20(26)22-17-9-7-16(8-10-17)21-14(2)24/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.63457  SlogP: 2.94502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456683  Sterimol/B1: 2.43404  Sterimol/B2: 2.68489  Sterimol/B3: 5.19817
  Sterimol/B4: 6.21992  Sterimol/L: 19.7797 
 
 Surface and Volume Properties
  Accessible surface: 628.578  Positive charged surface: 379.25  Negative charged surface: 249.328  Volume: 338.875
  Hydrophobic surface: 508.442  Hydrophilic surface: 120.136
 
 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.