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ANALYTICONDISCOVERY-ZINC04236499

 MMsINC code: MMs00032365
Type: Neutral
Formula: C23H28N2O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(NCCCc2ccccc2)C1
InChI:   InChI=1/C23H28N2O5/c1-27-18-11-9-17(10-12-18)25-23(26)30-20-15-29-21-19(14-28-22(20)21)24-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-22,24H,5,8,13-15H2,1H3,(H,25,26)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -4.09521  SlogP: 3.00087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156284  Sterimol/B1: 3.20517  Sterimol/B2: 3.38986  Sterimol/B3: 3.86506
  Sterimol/B4: 5.22805  Sterimol/L: 26.4466 
 
 Surface and Volume Properties
  Accessible surface: 749.369  Positive charged surface: 539.937  Negative charged surface: 209.433  Volume: 401.75
  Hydrophobic surface: 645.465  Hydrophilic surface: 103.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00032366
ANALYTICONDISCOVERY-ZINC04236499