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PUBCHEM-ZINC02954449

 MMsINC code: MMs02966172
Type: Neutral
Formula: C26H22N4O6
SMILES:   O\1c2c(C=C(C(=O)Nc3ccc(cc3)C(OC)=O)/C/1=N\c1ccc(cc1)C(=O)N)c
(cnc2C)CO
InChI:   InChI=1/C26H22N4O6/c1-14-22-20(17(13-31)12-28-14)11-21(24(33)29-18-9-5-16(6-10-18)26(34)35-2)25(36-22)30-19-7-3-15(4-8-19)23(27)32/h3-12,31H,13H2,1-2H3,(H2,27,32)(H,29,33)/b30-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.484 g/mol  logS: -6.15577  SlogP: 3.17892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380814  Sterimol/B1: 2.61359  Sterimol/B2: 4.52711  Sterimol/B3: 7.92717
  Sterimol/B4: 8.08241  Sterimol/L: 19.1932 
 
 Surface and Volume Properties
  Accessible surface: 774.08  Positive charged surface: 511.22  Negative charged surface: 262.86  Volume: 439.75
  Hydrophobic surface: 525.211  Hydrophilic surface: 248.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.