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PUBCHEM-ZINC06511909

 MMsINC code: MMs03776805
Type: Neutral
Formula: C32H48N2O4
SMILES:   O(CC)c1ccc(cc1)C(=O)C(CCC(C(=O)c1ccc(OCC)cc1)CN(CC)CC)CN(CC)
CC
InChI:   InChI=1/C32H48N2O4/c1-7-33(8-2)23-27(31(35)25-15-19-29(20-16-25)37-11-5)13-14-28(24-34(9-3)10-4)32(36)26-17-21-30(22-18-26)38-12-6/h15-22,27-28H,7-14,23-24H2,1-6H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.746 g/mol  logS: -5.56534  SlogP: 6.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207037  Sterimol/B1: 4.10107  Sterimol/B2: 7.12296  Sterimol/B3: 7.25425
  Sterimol/B4: 8.75589  Sterimol/L: 19.6371 
 
 Surface and Volume Properties
  Accessible surface: 886.486  Positive charged surface: 612.724  Negative charged surface: 273.762  Volume: 555.5
  Hydrophobic surface: 715.924  Hydrophilic surface: 170.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03776806
PUBCHEM-ZINC06511909