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PUBCHEM-ZINC02346216

 MMsINC code: MMs02885456
Type: Neutral
Formula: C22H23N3O3
SMILES:   OCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C22H23N3O3/c1-15-7-9-16(10-8-15)21(27)24-19(22(28)23-11-12-26)13-17-14-25(2)20-6-4-3-5-18(17)20/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.49814  SlogP: 2.72532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275525  Sterimol/B1: 3.44493  Sterimol/B2: 3.81818  Sterimol/B3: 5.17722
  Sterimol/B4: 7.97483  Sterimol/L: 18.425 
 
 Surface and Volume Properties
  Accessible surface: 656.455  Positive charged surface: 418.476  Negative charged surface: 232.583  Volume: 368.625
  Hydrophobic surface: 548.285  Hydrophilic surface: 108.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.