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PUBCHEM-ZINC03154701

 MMsINC code: MMs03002265
Type: Neutral
Formula: C23H20N4O3
SMILES:   O=C(N\C(=C\c1cccnc1)\C(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1
InChI:   InChI=1/C23H20N4O3/c1-16(28)25-19-9-11-20(12-10-19)26-23(30)21(14-17-6-5-13-24-15-17)27-22(29)18-7-3-2-4-8-18/h2-15H,1H3,(H,25,28)(H,26,30)(H,27,29)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -4.81802  SlogP: 3.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236871  Sterimol/B1: 2.66489  Sterimol/B2: 3.67402  Sterimol/B3: 5.18238
  Sterimol/B4: 7.4936  Sterimol/L: 18.6041 
 
 Surface and Volume Properties
  Accessible surface: 676.202  Positive charged surface: 408.234  Negative charged surface: 267.967  Volume: 379.875
  Hydrophobic surface: 547.939  Hydrophilic surface: 128.263
 
 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.