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ASINEX-ZINC01087461

 MMsINC code: MMs00228725
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-16-8-10-18(11-9-16)23(28)21-22(19-6-3-7-20(13-19)31-2)27(25(30)24(21)29)15-17-5-4-12-26-14-17/h3-14,22,29H,15H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.53902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133926  Sterimol/B1: 2.75548  Sterimol/B2: 5.77375  Sterimol/B3: 6.43767
  Sterimol/B4: 6.76155  Sterimol/L: 16.8681 
 
 Surface and Volume Properties
  Accessible surface: 644.127  Positive charged surface: 428.223  Negative charged surface: 215.904  Volume: 395.75
  Hydrophobic surface: 506.921  Hydrophilic surface: 137.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00228728
ASINEX-ZINC01087461


MMs00228727
ASINEX-ZINC01087461


MMs00228726
ASINEX-ZINC01087461