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OTAVA-ZINC00942677

 MMsINC code: MMs02556925
Type: Neutral
Formula: C27H20N2O2
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)\C(=C/c1ccccc1)\C#N)c1ccccc1
InChI:   InChI=1/C27H20N2O2/c28-18-22(17-19-9-3-1-4-10-19)27(31)29-26(21-12-5-2-6-13-21)25-23-14-8-7-11-20(23)15-16-24(25)30/h1-17,26,30H,(H,29,31)/b22-17-/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.469 g/mol  logS: -7.47552  SlogP: 5.45368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27799  Sterimol/B1: 3.38769  Sterimol/B2: 4.79778  Sterimol/B3: 7.00957
  Sterimol/B4: 8.53806  Sterimol/L: 15.4335 
 
 Surface and Volume Properties
  Accessible surface: 671.175  Positive charged surface: 352.077  Negative charged surface: 310.306  Volume: 398
  Hydrophobic surface: 576.101  Hydrophilic surface: 95.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.