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PUBCHEM-ZINC03262779

 MMsINC code: MMs03010209
Type: Neutral
Formula: C26H19N3O3
SMILES:   OC(=O)c1cc(NC(=O)\C(=C/c2c3c(n(c2)Cc2ccccc2)cccc3)\C#N)ccc1
InChI:   InChI=1/C26H19N3O3/c27-15-20(25(30)28-22-10-6-9-19(14-22)26(31)32)13-21-17-29(16-18-7-2-1-3-8-18)24-12-5-4-11-23(21)24/h1-14,17H,16H2,(H,28,30)(H,31,32)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.456 g/mol  logS: -6.16886  SlogP: 5.19988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264319  Sterimol/B1: 2.34503  Sterimol/B2: 5.37927  Sterimol/B3: 6.8973
  Sterimol/B4: 8.94263  Sterimol/L: 15.7339 
 
 Surface and Volume Properties
  Accessible surface: 710.814  Positive charged surface: 382.292  Negative charged surface: 324.337  Volume: 401.375
  Hydrophobic surface: 510.223  Hydrophilic surface: 200.591
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03010210
PUBCHEM-ZINC03262779