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OTAVA-ZINC06143824

 MMsINC code: MMs02606780
Type: Neutral
Formula: C22H18IN5O2
SMILES:   Ic1cc2c(-n3c(NC2=O)c(c2nc4c(nc23)cccc4)C(=O)NC(CC)C)cc1
InChI:   InChI=1/C22H18IN5O2/c1-3-11(2)24-22(30)17-18-20(26-15-7-5-4-6-14(15)25-18)28-16-9-8-12(23)10-13(16)21(29)27-19(17)28/h4-11H,3H2,1-2H3,(H,24,30)(H,27,29)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.323 g/mol  logS: -6.99986  SlogP: 4.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434338  Sterimol/B1: 2.31406  Sterimol/B2: 4.89069  Sterimol/B3: 6.86552
  Sterimol/B4: 7.93049  Sterimol/L: 16.6447 
 
 Surface and Volume Properties
  Accessible surface: 676.122  Positive charged surface: 329.89  Negative charged surface: 346.232  Volume: 388.25
  Hydrophobic surface: 509.077  Hydrophilic surface: 167.045
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.