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IFLAB-ZINC04497662

 MMsINC code: MMs02055523
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc(N2CC(NC(=O)c3c4c(ccc3)cccc4)CC2=O)ccc1OC
InChI:   InChI=1/C23H22N2O4/c1-28-20-11-10-17(13-21(20)29-2)25-14-16(12-22(25)26)24-23(27)19-9-5-7-15-6-3-4-8-18(15)19/h3-11,13,16H,12,14H2,1-2H3,(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.43085  SlogP: 3.3923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424845  Sterimol/B1: 3.87598  Sterimol/B2: 3.9179  Sterimol/B3: 3.98132
  Sterimol/B4: 6.25169  Sterimol/L: 21.0795 
 
 Surface and Volume Properties
  Accessible surface: 672.253  Positive charged surface: 443.247  Negative charged surface: 217.371  Volume: 373.75
  Hydrophobic surface: 587.915  Hydrophilic surface: 84.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.