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CHEMBRIDGE-ZINC04997461

 MMsINC code: MMs00824498
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(CCCC)c1ccc(cc1OC)\C=C(/C#N)\C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C22H21N3O3/c1-3-4-11-28-19-10-9-15(13-20(19)27-2)12-16(14-23)21-24-18-8-6-5-7-17(18)22(26)25-21/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25,26)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.99709  SlogP: 4.25468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179128  Sterimol/B1: 2.6882  Sterimol/B2: 3.76587  Sterimol/B3: 3.7895
  Sterimol/B4: 7.71571  Sterimol/L: 21.5206 
 
 Surface and Volume Properties
  Accessible surface: 680.417  Positive charged surface: 441.551  Negative charged surface: 238.866  Volume: 366.375
  Hydrophobic surface: 515.607  Hydrophilic surface: 164.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.