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CHEMBRIDGE-ZINC01072279

 MMsINC code: MMs00658564
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OC(C)C)=O)c1ccccc1CC
InChI:   InChI=1/C23H26N2O4/c1-4-16-7-5-6-8-20(16)25-14-18(13-21(25)26)22(27)24-19-11-9-17(10-12-19)23(28)29-15(2)3/h5-12,15,18H,4,13-14H2,1-3H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.97649  SlogP: 3.80577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338443  Sterimol/B1: 3.05028  Sterimol/B2: 4.3016  Sterimol/B3: 5.04436
  Sterimol/B4: 6.5197  Sterimol/L: 19.094 
 
 Surface and Volume Properties
  Accessible surface: 692.059  Positive charged surface: 431.497  Negative charged surface: 260.562  Volume: 387.875
  Hydrophobic surface: 541.326  Hydrophilic surface: 150.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.