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PUBCHEM-ZINC02502087

 MMsINC code: MMs02889884
Type: Tautomer
Formula: C28H26N2O4
SMILES:   O(CC=C)c1cc(C)c(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(cc1
)C
InChI:   InChI=1/C28H26N2O4/c1-4-14-34-22-11-12-23(19(3)15-22)26(31)24-25(21-9-7-18(2)8-10-21)30(28(33)27(24)32)17-20-6-5-13-29-16-20/h4-13,15-16,24-25H,1,14,17H2,2-3H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.526 g/mol  logS: -5.76515  SlogP: 4.77684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17049  Sterimol/B1: 2.10937  Sterimol/B2: 4.94705  Sterimol/B3: 5.05556
  Sterimol/B4: 9.84319  Sterimol/L: 18.3294 
 
 Surface and Volume Properties
  Accessible surface: 677.823  Positive charged surface: 429.144  Negative charged surface: 248.679  Volume: 438.5
  Hydrophobic surface: 504.265  Hydrophilic surface: 173.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02889881
PUBCHEM-ZINC02502087