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VITASM-ZINC04616763

 MMsINC code: MMs03954261
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N2O3/c1-22(2,3)16-10-8-14(9-11-16)20(25)24-19(21(26)27)12-15-13-23-18-7-5-4-6-17(15)18/h4-11,13,19,23H,12H2,1-3H3,(H,24,25)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.6657  SlogP: 3.89107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100079  Sterimol/B1: 3.47328  Sterimol/B2: 3.9293  Sterimol/B3: 4.91971
  Sterimol/B4: 7.37683  Sterimol/L: 15.2022 
 
 Surface and Volume Properties
  Accessible surface: 616.253  Positive charged surface: 365.62  Negative charged surface: 247.787  Volume: 358
  Hydrophobic surface: 404.15  Hydrophilic surface: 212.103
 
 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


MMs03954262
VITASM-ZINC04616763