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ASINEX-ZINC00908811

 MMsINC code: MMs00216074
Type: Neutral
Formula: C25H25N3O5
SMILES:   O(C)c1ccc2c(cccc2)c1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C25H25N3O5/c1-14-21(24(29)27-18-11-10-16(31-2)13-20(18)33-4)23(28-25(30)26-14)22-17-8-6-5-7-15(17)9-12-19(22)32-3/h5-13,23H,1-4H3,(H,27,29)(H2,26,28,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.491 g/mol  logS: -6.13484  SlogP: 4.2277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306124  Sterimol/B1: 2.27427  Sterimol/B2: 2.30686  Sterimol/B3: 6.86506
  Sterimol/B4: 10.3324  Sterimol/L: 16.3334 
 
 Surface and Volume Properties
  Accessible surface: 687.904  Positive charged surface: 479.022  Negative charged surface: 203.137  Volume: 415.625
  Hydrophobic surface: 574.776  Hydrophilic surface: 113.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.