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PUBCHEM-ZINC04169017

 MMsINC code: MMs03095693
Type: Neutral
Formula: C26H22N2O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2)c1ccccc1C
InChI:   InChI=1/C26H22N2O2/c1-18-8-2-7-13-25(18)30-15-14-28-17-19(20-9-4-6-12-24(20)28)16-22-21-10-3-5-11-23(21)27-26(22)29/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -6.18178  SlogP: 5.78782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122791  Sterimol/B1: 2.63794  Sterimol/B2: 3.33423  Sterimol/B3: 6.21862
  Sterimol/B4: 9.31651  Sterimol/L: 17.0101 
 
 Surface and Volume Properties
  Accessible surface: 683.058  Positive charged surface: 396.332  Negative charged surface: 282.38  Volume: 389.875
  Hydrophobic surface: 596.194  Hydrophilic surface: 86.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.