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CHEMBRIDGE-ZINC04423466

 MMsINC code: MMs00769360
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(Cc1ccc(cc1)C)c1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C26H23N3O2/c1-3-30-25-15-20(12-13-24(25)31-17-19-10-8-18(2)9-11-19)14-21(16-27)26-28-22-6-4-5-7-23(22)29-26/h4-15H,3,17H2,1-2H3,(H,28,29)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94043  SlogP: 6.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992094  Sterimol/B1: 2.28963  Sterimol/B2: 2.40355  Sterimol/B3: 5.96927
  Sterimol/B4: 11.6762  Sterimol/L: 18.7371 
 
 Surface and Volume Properties
  Accessible surface: 727.651  Positive charged surface: 438.72  Negative charged surface: 288.931  Volume: 408.875
  Hydrophobic surface: 593.664  Hydrophilic surface: 133.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.