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CHEMBRIDGE-ZINC01060362

 MMsINC code: MMs00655870
Type: Neutral
Formula: C24H24N2O5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(=O)Nc1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C24H24N2O5/c1-2-31-24(30)16-7-6-8-17(13-16)25-21(27)15-11-12-19-20(14-15)23(29)26(22(19)28)18-9-4-3-5-10-18/h6-8,11-14,18H,2-5,9-10H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -6.0848  SlogP: 4.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019205  Sterimol/B1: 2.48566  Sterimol/B2: 3.43454  Sterimol/B3: 3.59504
  Sterimol/B4: 7.6654  Sterimol/L: 22.8478 
 
 Surface and Volume Properties
  Accessible surface: 719.257  Positive charged surface: 460.641  Negative charged surface: 258.616  Volume: 396.75
  Hydrophobic surface: 552.42  Hydrophilic surface: 166.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.