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PUBCHEM-ZINC01409487

 MMsINC code: MMs02801713
Type: Neutral
Formula: C26H21N3O2
SMILES:   Oc1ccc(NC(=O)\C(=C\c2c3c(n(Cc4ccccc4)c2C)cccc3)\C#N)cc1
InChI:   InChI=1/C26H21N3O2/c1-18-24(15-20(16-27)26(31)28-21-11-13-22(30)14-12-21)23-9-5-6-10-25(23)29(18)17-19-7-3-2-4-8-19/h2-15,30H,17H2,1H3,(H,28,31)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -6.1509  SlogP: 5.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399457  Sterimol/B1: 2.49384  Sterimol/B2: 3.05837  Sterimol/B3: 5.12532
  Sterimol/B4: 8.20596  Sterimol/L: 19.8737 
 
 Surface and Volume Properties
  Accessible surface: 685.868  Positive charged surface: 372.736  Negative charged surface: 310.085  Volume: 400.25
  Hydrophobic surface: 537.343  Hydrophilic surface: 148.525
 
 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.