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IBS-ZINC04769838

 MMsINC code: MMs01892316
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C(=O)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H22N2O4/c1-17-8-12-21(13-9-17)26-25(30)23(27-24(29)20-6-4-3-5-7-20)16-19-10-14-22(15-11-19)31-18(2)28/h3-16H,1-2H3,(H,26,30)(H,27,29)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.69415  SlogP: 4.32992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577583  Sterimol/B1: 2.06078  Sterimol/B2: 3.34658  Sterimol/B3: 3.49787
  Sterimol/B4: 11.3655  Sterimol/L: 19.4939 
 
 Surface and Volume Properties
  Accessible surface: 726.005  Positive charged surface: 409.302  Negative charged surface: 316.703  Volume: 398.375
  Hydrophobic surface: 642.417  Hydrophilic surface: 83.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.