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CHEMBRIDGE-ZINC01211100

 MMsINC code: MMs00688488
Type: Neutral
Formula: C28H24N4O3
SMILES:   O(CC)c1cc(NC(=O)\C(=C/c2c3c(n(c2)CC(=O)Nc2ccccc2)cccc3)\C#N)
ccc1
InChI:   InChI=1/C28H24N4O3/c1-2-35-24-12-8-11-23(16-24)31-28(34)20(17-29)15-21-18-32(26-14-7-6-13-25(21)26)19-27(33)30-22-9-4-3-5-10-22/h3-16,18H,2,19H2,1H3,(H,30,33)(H,31,34)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.525 g/mol  logS: -6.80558  SlogP: 5.49078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324966  Sterimol/B1: 3.06634  Sterimol/B2: 4.54995  Sterimol/B3: 5.94573
  Sterimol/B4: 6.4992  Sterimol/L: 23.5715 
 
 Surface and Volume Properties
  Accessible surface: 806.977  Positive charged surface: 454.71  Negative charged surface: 346.291  Volume: 448.5
  Hydrophobic surface: 645.332  Hydrophilic surface: 161.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.