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CHEMBLOCK-ZINC04171660

 MMsINC code: MMs00544994
Type: Tautomer
Formula: C26H28N2O3
SMILES:   O(C)c1cc2c([nH]c(C)c2CC\N=C\2/CC(CC(=O)C/2C(=O)C)c2ccccc2)cc
1
InChI:   InChI=1/C26H28N2O3/c1-16-21(22-15-20(31-3)9-10-23(22)28-16)11-12-27-24-13-19(18-7-5-4-6-8-18)14-25(30)26(24)17(2)29/h4-10,15,19,26,28H,11-14H2,1-3H3/b27-24+/t19-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.54285  SlogP: 4.82029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108953  Sterimol/B1: 2.22173  Sterimol/B2: 3.35257  Sterimol/B3: 4.39329
  Sterimol/B4: 12.4004  Sterimol/L: 15.3591 
 
 Surface and Volume Properties
  Accessible surface: 717.319  Positive charged surface: 468.972  Negative charged surface: 243.058  Volume: 418.5
  Hydrophobic surface: 616.376  Hydrophilic surface: 100.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00544993
CHEMBLOCK-ZINC04171660