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PUBCHEM-ZINC00639290

 MMsINC code: MMs02717711
Type: Neutral
Formula: C26H24IN3O5
SMILES:   Ic1cc(cc(OCC)c1OCc1ccccc1C#N)C1C(C(OCC)=O)=C(OC(N)=C1C#N)C
InChI:   InChI=1/C26H24IN3O5/c1-4-32-21-11-18(10-20(27)24(21)34-14-17-9-7-6-8-16(17)12-28)23-19(13-29)25(30)35-15(3)22(23)26(31)33-5-2/h6-11,23H,4-5,14,30H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 585.398 g/mol  logS: -7.35205  SlogP: 5.05177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224338  Sterimol/B1: 3.17055  Sterimol/B2: 3.4051  Sterimol/B3: 8.45245
  Sterimol/B4: 9.08529  Sterimol/L: 16.9695 
 
 Surface and Volume Properties
  Accessible surface: 801.731  Positive charged surface: 444.708  Negative charged surface: 357.023  Volume: 471.75
  Hydrophobic surface: 545.365  Hydrophilic surface: 256.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.