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ASINEX-ZINC00854808

 MMsINC code: MMs00194559
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1Cc2c(CC1C(=O)Nc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C26H26N2O3/c1-18-12-13-19(2)23(14-18)27-25(29)24-15-21-10-6-7-11-22(21)16-28(24)26(30)31-17-20-8-4-3-5-9-20/h3-14,24H,15-17H2,1-2H3,(H,27,29)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.08443  SlogP: 5.53841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153928  Sterimol/B1: 2.17606  Sterimol/B2: 6.2244  Sterimol/B3: 7.16434
  Sterimol/B4: 8.2552  Sterimol/L: 16.1167 
 
 Surface and Volume Properties
  Accessible surface: 728.934  Positive charged surface: 445.766  Negative charged surface: 283.168  Volume: 412.25
  Hydrophobic surface: 685.266  Hydrophilic surface: 43.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.