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IBS-ZINC01898808

 MMsINC code: MMs01780161
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(CC)C(=O)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H22N2O4/c1-2-29-22(27)25(20-16-10-5-11-17-20)24-21(26)23(28,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-17,28H,2H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.50276  SlogP: 3.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197487  Sterimol/B1: 2.46439  Sterimol/B2: 4.16545  Sterimol/B3: 4.30176
  Sterimol/B4: 11.3674  Sterimol/L: 13.028 
 
 Surface and Volume Properties
  Accessible surface: 653.627  Positive charged surface: 384.551  Negative charged surface: 269.076  Volume: 378.625
  Hydrophobic surface: 566.699  Hydrophilic surface: 86.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.