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PUBCHEM-ZINC06757405

 MMsINC code: MMs03853047
Type: Neutral
Formula: C26H24N2O3
SMILES:   o1c2c(nc1-c1ccccc1NC(=O)\C=C\c1ccc(OCCC)cc1)cc(cc2)C
InChI:   InChI=1/C26H24N2O3/c1-3-16-30-20-12-9-19(10-13-20)11-15-25(29)27-22-7-5-4-6-21(22)26-28-23-17-18(2)8-14-24(23)31-26/h4-15,17H,3,16H2,1-2H3,(H,27,29)/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -8.22964  SlogP: 6.24392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140822  Sterimol/B1: 2.52532  Sterimol/B2: 3.69884  Sterimol/B3: 5.2624
  Sterimol/B4: 9.47633  Sterimol/L: 19.1933 
 
 Surface and Volume Properties
  Accessible surface: 752.75  Positive charged surface: 448.461  Negative charged surface: 304.288  Volume: 410.875
  Hydrophobic surface: 653.836  Hydrophilic surface: 98.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.