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PUBCHEM-ZINC06591059

 MMsINC code: MMs03810142
Type: Neutral
Formula: C21H19N3O5
SMILES:   OC=1N(c2ccccc2C)C(=O)NC(=O)C=1/C(=N/c1cc(ccc1)C(O)=O)/CC
InChI:   InChI=1/C21H19N3O5/c1-3-15(22-14-9-6-8-13(11-14)20(27)28)17-18(25)23-21(29)24(19(17)26)16-10-5-4-7-12(16)2/h4-11,26H,3H2,1-2H3,(H,27,28)(H,23,25,29)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.69278  SlogP: 3.70172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367955  Sterimol/B1: 2.35725  Sterimol/B2: 2.9391  Sterimol/B3: 6.92485
  Sterimol/B4: 9.28142  Sterimol/L: 13.2462 
 
 Surface and Volume Properties
  Accessible surface: 584.581  Positive charged surface: 338.724  Negative charged surface: 245.857  Volume: 356.375
  Hydrophobic surface: 361.568  Hydrophilic surface: 223.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03810143
PUBCHEM-ZINC06591059