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CHEMBLOCK-ZINC01955306

 MMsINC code: MMs00529117
Type: Neutral
Formula: C28H26N2O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1
InChI:   InChI=1/C28H26N2O2/c1-28(2,3)21-14-11-20(12-15-21)27(32)30-23-9-6-8-22(17-23)29-18-25-24-10-5-4-7-19(24)13-16-26(25)31/h4-18,31H,1-3H3,(H,30,32)/b29-18+

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Potential Energy
Epot(MMFF94)=146.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.528 g/mol  logS: -8.81512  SlogP: 6.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376736  Sterimol/B1: 2.63092  Sterimol/B2: 3.44098  Sterimol/B3: 4.66945
  Sterimol/B4: 8.54124  Sterimol/L: 21.9959 
 
 Surface and Volume Properties
  Accessible surface: 745.916  Positive charged surface: 428.284  Negative charged surface: 306.493  Volume: 427.75
  Hydrophobic surface: 608.735  Hydrophilic surface: 137.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.