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IBS-ZINC02227858

 MMsINC code: MMs01809241
Type: Neutral
Formula: C24H26N2O5
SMILES:   OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1ccccc1C(OCCC)=O)cccc2
InChI:   InChI=1/C24H26N2O5/c1-3-5-14-26-19-13-9-7-11-17(19)21(27)20(23(26)29)22(28)25-18-12-8-6-10-16(18)24(30)31-15-4-2/h6-13,27H,3-5,14-15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -5.74421  SlogP: 4.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173286  Sterimol/B1: 2.30979  Sterimol/B2: 4.16988  Sterimol/B3: 8.11732
  Sterimol/B4: 8.83695  Sterimol/L: 17.5379 
 
 Surface and Volume Properties
  Accessible surface: 736.128  Positive charged surface: 470.243  Negative charged surface: 265.885  Volume: 404.625
  Hydrophobic surface: 577.918  Hydrophilic surface: 158.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.