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CHEMBRIDGE-ZINC01120891

 MMsINC code: MMs00664477
Type: Neutral
Formula: C18H18IN3O3
SMILES:   Ic1cc(C(=O)NCC2OCCC2)c(NC(=O)c2cccnc2)cc1
InChI:   InChI=1/C18H18IN3O3/c19-13-5-6-16(22-17(23)12-3-1-7-20-10-12)15(9-13)18(24)21-11-14-4-2-8-25-14/h1,3,5-7,9-10,14H,2,4,8,11H2,(H,21,24)(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.264 g/mol  logS: -3.9294  SlogP: 2.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337819  Sterimol/B1: 2.92587  Sterimol/B2: 3.46608  Sterimol/B3: 3.60412
  Sterimol/B4: 10.5949  Sterimol/L: 16.7881 
 
 Surface and Volume Properties
  Accessible surface: 633.126  Positive charged surface: 381.713  Negative charged surface: 251.414  Volume: 339.625
  Hydrophobic surface: 548.558  Hydrophilic surface: 84.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.