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CHEMBRIDGE-ZINC04819850

 MMsINC code: MMs00791834
Type: Neutral
Formula: C25H19N3O3
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C25H19N3O3/c1-16-6-11-21-22(12-16)28-24(27-21)20(14-26)13-19-4-2-3-5-23(19)31-15-17-7-9-18(10-8-17)25(29)30/h2-13H,15H2,1H3,(H,27,28)(H,29,30)/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.53224  SlogP: 5.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113314  Sterimol/B1: 2.26465  Sterimol/B2: 4.27778  Sterimol/B3: 6.40061
  Sterimol/B4: 7.70634  Sterimol/L: 19.2511 
 
 Surface and Volume Properties
  Accessible surface: 705.024  Positive charged surface: 401.331  Negative charged surface: 303.694  Volume: 389
  Hydrophobic surface: 505.183  Hydrophilic surface: 199.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00791835
CHEMBRIDGE-ZINC04819850