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PUBCHEM-ZINC05797702

 MMsINC code: MMs03390446
Type: Neutral
Formula: C22H23N3O3
SMILES:   OC(=O)C(NC(=O)\C=C\c1ccc(N(C)C)cc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H23N3O3/c1-25(2)17-10-7-15(8-11-17)9-12-21(26)24-20(22(27)28)13-16-14-23-19-6-4-3-5-18(16)19/h3-12,14,20,23H,13H2,1-2H3,(H,24,26)(H,27,28)/b12-9+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.07935  SlogP: 3.05917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775295  Sterimol/B1: 3.38166  Sterimol/B2: 4.99512  Sterimol/B3: 5.1813
  Sterimol/B4: 6.96959  Sterimol/L: 18.5739 
 
 Surface and Volume Properties
  Accessible surface: 676.373  Positive charged surface: 426.513  Negative charged surface: 246.2  Volume: 371.875
  Hydrophobic surface: 513.696  Hydrophilic surface: 162.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03390447
PUBCHEM-ZINC05797702