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IBS-ZINC05026661

 MMsINC code: MMs01914844
Type: Tautomer
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(=O)\C(=C/NCCc2ccccc2)\C(=O)NC1=O
InChI:   InChI=1/C23H25N3O5/c1-30-19-9-8-17(14-20(19)31-2)11-13-26-22(28)18(21(27)25-23(26)29)15-24-12-10-16-6-4-3-5-7-16/h3-9,14-15,24H,10-13H2,1-2H3,(H,25,27,29)/b18-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.2304  SlogP: 2.04084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203351  Sterimol/B1: 1.97124  Sterimol/B2: 3.298  Sterimol/B3: 4.17913
  Sterimol/B4: 8.60348  Sterimol/L: 22.7953 
 
 Surface and Volume Properties
  Accessible surface: 740.481  Positive charged surface: 502.988  Negative charged surface: 237.493  Volume: 402.375
  Hydrophobic surface: 580.195  Hydrophilic surface: 160.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01914843
IBS-ZINC05026661