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CHEMBLOCK-ZINC01426837

 MMsINC code: MMs00521445
Type: Neutral
Formula: C23H22N2O5
SMILES:   O1C(C(O)(N(Cc2cccnc2)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H22N2O5/c1-28-19-9-5-17(6-10-19)21-23(27,18-7-11-20(29-2)12-8-18)25(22(26)30-21)15-16-4-3-13-24-14-16/h3-14,21,27H,15H2,1-2H3/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.438 g/mol  logS: -3.88252  SlogP: 4.311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161745  Sterimol/B1: 3.05975  Sterimol/B2: 4.09041  Sterimol/B3: 5.44363
  Sterimol/B4: 9.55991  Sterimol/L: 16.8379 
 
 Surface and Volume Properties
  Accessible surface: 653.422  Positive charged surface: 450.69  Negative charged surface: 202.733  Volume: 382
  Hydrophobic surface: 552.28  Hydrophilic surface: 101.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.