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ASINEX-ZINC04719828

 MMsINC code: MMs00365787
Type: Neutral
Formula: C25H21N3O2
SMILES:   O=C(N\C(=C\c1c2c([nH]c1)cccc2)\C(=O)Nc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C25H21N3O2/c1-17-11-13-20(14-12-17)27-25(30)23(28-24(29)18-7-3-2-4-8-18)15-19-16-26-22-10-6-5-9-21(19)22/h2-16,26H,1H3,(H,27,30)(H,28,29)/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.63053  SlogP: 4.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287594  Sterimol/B1: 3.26565  Sterimol/B2: 3.36265  Sterimol/B3: 4.92294
  Sterimol/B4: 9.7714  Sterimol/L: 18.4825 
 
 Surface and Volume Properties
  Accessible surface: 678.584  Positive charged surface: 360.237  Negative charged surface: 312.585  Volume: 388
  Hydrophobic surface: 585.8  Hydrophilic surface: 92.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.