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PUBCHEM-ZINC04655721

 MMsINC code: MMs03147819
Type: Neutral
Formula: C24H36N2O4
SMILES:   O(CC(O)CNC(C)C)c1ccccc1-c1ccccc1OCC(O)CNC(C)C
InChI:   InChI=1/C24H36N2O4/c1-17(2)25-13-19(27)15-29-23-11-7-5-9-21(23)22-10-6-8-12-24(22)30-16-20(28)14-26-18(3)4/h5-12,17-20,25-28H,13-16H2,1-4H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.562 g/mol  logS: -4.34966  SlogP: 2.829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250992  Sterimol/B1: 2.15382  Sterimol/B2: 4.54858  Sterimol/B3: 7.1051
  Sterimol/B4: 12.8602  Sterimol/L: 13.9398 
 
 Surface and Volume Properties
  Accessible surface: 796.516  Positive charged surface: 545.243  Negative charged surface: 249.349  Volume: 438.75
  Hydrophobic surface: 603.037  Hydrophilic surface: 193.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03147820
PUBCHEM-ZINC04655721