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CHEMSTAR-ZINC04090797

 MMsINC code: MMs01101675
Type: Neutral
Formula: C26H20N4O3
SMILES:   Oc1ccc(NC(=O)\C(=C/c2c3c(n(c2)CC(=O)Nc2ccccc2)cccc3)\C#N)cc1
InChI:   InChI=1/C26H20N4O3/c27-15-18(26(33)29-21-10-12-22(31)13-11-21)14-19-16-30(24-9-5-4-8-23(19)24)17-25(32)28-20-6-2-1-3-7-20/h1-14,16,31H,17H2,(H,28,32)(H,29,33)/b18-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.471 g/mol  logS: -6.06604  SlogP: 4.79768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164528  Sterimol/B1: 3.78025  Sterimol/B2: 4.55823  Sterimol/B3: 5.81486
  Sterimol/B4: 9.62681  Sterimol/L: 17.0586 
 
 Surface and Volume Properties
  Accessible surface: 742.498  Positive charged surface: 417.91  Negative charged surface: 319.486  Volume: 414.875
  Hydrophobic surface: 560.708  Hydrophilic surface: 181.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.