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PUBCHEM-ZINC05799322

 MMsINC code: MMs03391033
Type: Neutral
Formula: C24H22N2O5
SMILES:   o1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C24H22N2O5/c1-2-12-30-18-9-7-17(8-10-18)22(27)20-21(19-6-4-13-31-19)26(24(29)23(20)28)15-16-5-3-11-25-14-16/h3-11,13-14,20-21H,2,12,15H2,1H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.60163  SlogP: 3.977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980307  Sterimol/B1: 3.37091  Sterimol/B2: 5.03528  Sterimol/B3: 5.19316
  Sterimol/B4: 7.69342  Sterimol/L: 18.5891 
 
 Surface and Volume Properties
  Accessible surface: 680.414  Positive charged surface: 423.331  Negative charged surface: 257.082  Volume: 395.625
  Hydrophobic surface: 525.608  Hydrophilic surface: 154.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.