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IBS-ZINC04312188

 MMsINC code: MMs01884226
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccccc
1
InChI:   InChI=1/C25H22N2O4/c1-16-13-19(31-2)10-11-20(16)23(28)21-22(18-8-4-3-5-9-18)27(25(30)24(21)29)15-17-7-6-12-26-14-17/h3-14,22,28H,15H2,1-2H3/b23-21-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246797  Sterimol/B1: 2.49283  Sterimol/B2: 4.25642  Sterimol/B3: 5.43706
  Sterimol/B4: 8.53207  Sterimol/L: 16.1956 
 
 Surface and Volume Properties
  Accessible surface: 628.084  Positive charged surface: 404.601  Negative charged surface: 223.483  Volume: 396.75
  Hydrophobic surface: 490.186  Hydrophilic surface: 137.898
 
 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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Parent related molecule:


MMs01884224
IBS-ZINC04312188