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IBS-ZINC02335979

 MMsINC code: MMs01835867
Type: Neutral
Formula: C21H19N3O5
SMILES:   O=C1N(Cc2ccccc2)C(=O)NC(=O)C1/C(/Nc1ccc(cc1)C(O)=O)=C\C
InChI:   InChI=1/C21H19N3O5/c1-2-16(22-15-10-8-14(9-11-15)20(27)28)17-18(25)23-21(29)24(19(17)26)12-13-6-4-3-5-7-13/h2-11,17,22H,12H2,1H3,(H,27,28)(H,23,25,29)/b16-2+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.08511  SlogP: 2.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123252  Sterimol/B1: 2.14579  Sterimol/B2: 2.43894  Sterimol/B3: 5.62885
  Sterimol/B4: 9.86507  Sterimol/L: 15.3703 
 
 Surface and Volume Properties
  Accessible surface: 610.258  Positive charged surface: 345.31  Negative charged surface: 264.947  Volume: 356.875
  Hydrophobic surface: 374.954  Hydrophilic surface: 235.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01835868
IBS-ZINC02335979