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PUBCHEM-ZINC02954454

 MMsINC code: MMs02966174
Type: Neutral
Formula: C26H22N4O6
SMILES:   O\1c2c(C=C(C(=O)Nc3ccc(cc3)C(OC)=O)/C/1=N\c1cc(ccc1)C(=O)N)c
(cnc2C)CO
InChI:   InChI=1/C26H22N4O6/c1-14-22-20(17(13-31)12-28-14)11-21(24(33)29-18-8-6-15(7-9-18)26(34)35-2)25(36-22)30-19-5-3-4-16(10-19)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)=128.156 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: 0.058544  Sterimol/B1: 2.90047  Sterimol/B2: 5.62896  Sterimol/B3: 8.01999
  Sterimol/B4: 8.23337  Sterimol/L: 19.186 
 
 Surface and Volume Properties
  Accessible surface: 777.15  Positive charged surface: 514.282  Negative charged surface: 262.868  Volume: 439.625
  Hydrophobic surface: 526.765  Hydrophilic surface: 250.385
 
 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.