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ASINEX-ZINC04892300

 MMsINC code: MMs00396296
Type: Neutral
Formula: C24H23N3O3
SMILES:   O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1cccnc1
InChI:   InChI=1/C24H23N3O3/c1-17-5-9-20(10-6-17)23(28)27-22(14-18-7-11-21(30-2)12-8-18)24(29)26-16-19-4-3-13-25-15-19/h3-15H,16H2,1-2H3,(H,26,29)(H,27,28)/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.07691  SlogP: 3.75232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681758  Sterimol/B1: 2.04132  Sterimol/B2: 3.18859  Sterimol/B3: 4.1939
  Sterimol/B4: 11.4267  Sterimol/L: 17.7595 
 
 Surface and Volume Properties
  Accessible surface: 699.885  Positive charged surface: 456.054  Negative charged surface: 243.832  Volume: 393.875
  Hydrophobic surface: 608.108  Hydrophilic surface: 91.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.