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CHEMBRIDGE-ZINC00958139

 MMsINC code: MMs00648838
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(CC)c1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2CC)cc1
InChI:   InChI=1/C25H26N2O4/c1-3-18-9-5-6-10-21(18)26-24(28)17-31-20-15-13-19(14-16-20)25(29)27-22-11-7-8-12-23(22)30-4-2/h5-16H,3-4,17H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.45496  SlogP: 4.91747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110406  Sterimol/B1: 2.1697  Sterimol/B2: 3.44182  Sterimol/B3: 3.78693
  Sterimol/B4: 8.43439  Sterimol/L: 22.6317 
 
 Surface and Volume Properties
  Accessible surface: 757.504  Positive charged surface: 468.157  Negative charged surface: 289.347  Volume: 412.875
  Hydrophobic surface: 635.639  Hydrophilic surface: 121.865
 
 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.