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PUBCHEM-ZINC06262399

 MMsINC code: MMs03645363
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(CC(=O)NNC(=O)c1ccc(NC(=O)C)cc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H21N3O4/c1-16(27)24-20-11-7-19(8-12-20)23(29)26-25-22(28)15-30-21-13-9-18(10-14-21)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,24,27)(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -6.29605  SlogP: 3.152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00220958  Sterimol/B1: 2.52066  Sterimol/B2: 2.59441  Sterimol/B3: 2.75077
  Sterimol/B4: 6.1611  Sterimol/L: 25.8265 
 
 Surface and Volume Properties
  Accessible surface: 717.014  Positive charged surface: 389.273  Negative charged surface: 317.755  Volume: 383.625
  Hydrophobic surface: 548.155  Hydrophilic surface: 168.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.