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CHEMBRIDGE-ZINC02875719

 MMsINC code: MMs00731758
Type: Neutral
Formula: C19H21IN2O3
SMILES:   Ic1ccc(cc1)C(NOC(=O)COc1ccc(cc1)C(C)(C)C)=N
InChI:   InChI=1/C19H21IN2O3/c1-19(2,3)14-6-10-16(11-7-14)24-12-17(23)25-22-18(21)13-4-8-15(20)9-5-13/h4-11H,12H2,1-3H3,(H2,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.292 g/mol  logS: -7.10768  SlogP: 4.04087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142971  Sterimol/B1: 2.37511  Sterimol/B2: 3.77547  Sterimol/B3: 4.6116
  Sterimol/B4: 4.87412  Sterimol/L: 22.496 
 
 Surface and Volume Properties
  Accessible surface: 670.309  Positive charged surface: 342.182  Negative charged surface: 328.128  Volume: 357.375
  Hydrophobic surface: 506.788  Hydrophilic surface: 163.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.