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CHEMBRIDGE-ZINC02881425

MMsINC code: MMs00734086

Type: Neutral
Formula: C21H15IN2O2
SMILES:   Ic1cc(ccc1)C(=O)NCc1ccc(cc1)-c1oc2c(n1)cccc2
InChI:   InChI=1/C21H15IN2O2/c22-17-5-3-4-16(12-17)20(25)23-13-14-8-10-15(11-9-14)21-24-18-6-1-2-7-19(18)26-21/h1-12H,13H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.2133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.267 g/mol  logS: -7.6061  SlogP: 5.2958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046372  Sterimol/B1: 3.25691  Sterimol/B2: 4.65755  Sterimol/B3: 5.26365
  Sterimol/B4: 5.65571  Sterimol/L: 19.993 
 
 Surface and Volume Properties
  Accessible surface: 666.725  Positive charged surface: 311.068  Negative charged surface: 355.657  Volume: 351.125
  Hydrophobic surface: 579.012  Hydrophilic surface: 87.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0

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Ions/Tautomers related molecules: no related molecules available.