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MDPI-ZINC04273405

 MMsINC code: MMs02186540
Type: Ionized
Formula: C36H42N2O4+2
SMILES:   O(C)c1cc2c(c(-c3c4c(cc(OC)c3O)CC[NH+](C)C4Cc3ccccc3)c1O)C([N
H+](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/p+2/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.742 g/mol  logS: -6.90872  SlogP: 3.68208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401481  Sterimol/B1: 2.12328  Sterimol/B2: 6.70373  Sterimol/B3: 7.07278
  Sterimol/B4: 9.74542  Sterimol/L: 17.6805 
 
 Surface and Volume Properties
  Accessible surface: 825.794  Positive charged surface: 634.434  Negative charged surface: 191.361  Volume: 577.5
  Hydrophobic surface: 721.914  Hydrophilic surface: 103.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02186539
MDPI-ZINC04273405