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NCID-ZINC05479541

 MMsINC code: MMs02465236
Type: Tautomer
Formula: C20H22N2O3
SMILES:   OC=1N(C(C=C)(C)C)C(Cc2c3c([nH]c2)cccc3)C(=O)C=1C(=O)C
InChI:   InChI=1/C20H22N2O3/c1-5-20(3,4)22-16(18(24)17(12(2)23)19(22)25)10-13-11-21-15-9-7-6-8-14(13)15/h5-9,11,16,21,25H,1,10H2,2-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -3.8227  SlogP: 3.28687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152772  Sterimol/B1: 2.32261  Sterimol/B2: 2.78692  Sterimol/B3: 5.41094
  Sterimol/B4: 9.533  Sterimol/L: 13.6333 
 
 Surface and Volume Properties
  Accessible surface: 555.305  Positive charged surface: 332.286  Negative charged surface: 218.593  Volume: 333.25
  Hydrophobic surface: 378.986  Hydrophilic surface: 176.319
 
 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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Parent related molecule:


MMs02465234
NCID-ZINC05479541