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PUBCHEM-ZINC01540640

 MMsINC code: MMs02814021
Type: Neutral
Formula: C24H26N2O5
SMILES:   O(CCNCC(O)COc1c2c([nH]c3c2cccc3)c(O)cc1)c1ccccc1OC
InChI:   InChI=1/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-13-12-25-14-16(27)15-31-22-11-10-19(28)24-23(22)17-6-2-3-7-18(17)26-24/h2-11,16,25-28H,12-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.66939  SlogP: 3.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053956  Sterimol/B1: 2.23831  Sterimol/B2: 3.86795  Sterimol/B3: 6.30277
  Sterimol/B4: 7.57067  Sterimol/L: 20.2537 
 
 Surface and Volume Properties
  Accessible surface: 759.938  Positive charged surface: 511.798  Negative charged surface: 235.38  Volume: 405.375
  Hydrophobic surface: 628.352  Hydrophilic surface: 131.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02814022
PUBCHEM-ZINC01540640