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PUBCHEM-ZINC06117667

 MMsINC code: MMs03546685
Type: Neutral
Formula: C26H22N2O3
SMILES:   OC(=O)C(NC(=O)CC1c2c(-c3c1cccc3)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H22N2O3/c29-25(14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22)28-24(26(30)31)13-16-15-27-23-12-6-5-7-17(16)23/h1-12,15,22,24,27H,13-14H2,(H,28,29)(H,30,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -6.01285  SlogP: 4.48237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252825  Sterimol/B1: 2.36686  Sterimol/B2: 4.10809  Sterimol/B3: 7.98357
  Sterimol/B4: 8.00194  Sterimol/L: 14.6921 
 
 Surface and Volume Properties
  Accessible surface: 660.348  Positive charged surface: 376.876  Negative charged surface: 271.126  Volume: 395
  Hydrophobic surface: 513.238  Hydrophilic surface: 147.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03546686
PUBCHEM-ZINC06117667