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IBS-ZINC04675349

 MMsINC code: MMs01888414
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)=110.334 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: 0.0558106  Sterimol/B1: 2.17605  Sterimol/B2: 2.97424  Sterimol/B3: 3.98822
  Sterimol/B4: 11.7153  Sterimol/L: 15.7636 
 
 Surface and Volume Properties
  Accessible surface: 657.859  Positive charged surface: 412.898  Negative charged surface: 239.503  Volume: 372.25
  Hydrophobic surface: 534.878  Hydrophilic surface: 122.981
 
 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.