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PUBCHEM-ZINC01446261

 MMsINC code: MMs02806377
Type: Neutral
Formula: C25H22IN3O3
SMILES:   Ic1ccc(NC(=O)C(NC(OCc2ccccc2)=O)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C25H22IN3O3/c26-19-10-12-20(13-11-19)28-24(30)23(14-18-15-27-22-9-5-4-8-21(18)22)29-25(31)32-16-17-6-2-1-3-7-17/h1-13,15,23,27H,14,16H2,(H,28,30)(H,29,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.373 g/mol  logS: -6.71505  SlogP: 5.51507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579914  Sterimol/B1: 2.80552  Sterimol/B2: 3.56034  Sterimol/B3: 4.01837
  Sterimol/B4: 9.32727  Sterimol/L: 20.0458 
 
 Surface and Volume Properties
  Accessible surface: 720.519  Positive charged surface: 364.948  Negative charged surface: 352.98  Volume: 430.875
  Hydrophobic surface: 599.347  Hydrophilic surface: 121.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.