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MDPI-ZINC04273404

 MMsINC code: MMs02186537
Type: Neutral
Formula: C36H40N2O4
SMILES:   O(C)c1cc2c(c(-c3c4c(cc(OC)c3O)CCN(C)C4Cc3ccccc3)c1O)C(N(CC2)
C)Cc1ccccc1
InChI:   InChI=1/C36H40N2O4/c1-37-17-15-25-21-29(41-3)35(39)33(31(25)27(37)19-23-11-7-5-8-12-23)34-32-26(22-30(42-4)36(34)40)16-18-38(2)28(32)20-24-13-9-6-10-14-24/h5-14,21-22,27-28,39-40H,15-20H2,1-4H3/t27-,28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=480.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.726 g/mol  logS: -6.9575  SlogP: 6.51628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.456027  Sterimol/B1: 3.02042  Sterimol/B2: 4.13903  Sterimol/B3: 7.88029
  Sterimol/B4: 9.46935  Sterimol/L: 15.3205 
 
 Surface and Volume Properties
  Accessible surface: 778.628  Positive charged surface: 595.866  Negative charged surface: 182.475  Volume: 544.25
  Hydrophobic surface: 699.691  Hydrophilic surface: 78.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02186538
MDPI-ZINC04273404