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CHEMBRIDGE-ZINC02983160

 MMsINC code: MMs00744942
Type: Neutral
Formula: C25H22N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H22N2O4/c28-23(20-14-8-3-9-15-20)26-21(16-18-10-4-1-5-11-18)24(29)27-22(25(30)31)17-19-12-6-2-7-13-19/h1-16,22H,17H2,(H,26,28)(H,27,29)(H,30,31)/b21-16-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.86806  SlogP: 3.26957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167177  Sterimol/B1: 2.42784  Sterimol/B2: 6.06244  Sterimol/B3: 6.66441
  Sterimol/B4: 7.48079  Sterimol/L: 15.8028 
 
 Surface and Volume Properties
  Accessible surface: 698.663  Positive charged surface: 367.606  Negative charged surface: 331.057  Volume: 400
  Hydrophobic surface: 562.51  Hydrophilic surface: 136.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00744943
CHEMBRIDGE-ZINC02983160