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CHEMBRIDGE-ZINC01160222

 MMsINC code: MMs00675820
Type: Neutral
Formula: C19H14INO
SMILES:   Ic1cc(NC(=O)c2c3c4c(CCc4ccc3)cc2)ccc1
InChI:   InChI=1/C19H14INO/c20-14-4-2-5-15(11-14)21-19(22)17-10-9-13-8-7-12-3-1-6-16(17)18(12)13/h1-6,9-11H,7-8H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.231 g/mol  logS: -7.07007  SlogP: 4.79524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183119  Sterimol/B1: 2.097  Sterimol/B2: 3.8137  Sterimol/B3: 4.1076
  Sterimol/B4: 6.3281  Sterimol/L: 15.7307 
 
 Surface and Volume Properties
  Accessible surface: 553.513  Positive charged surface: 262.579  Negative charged surface: 279.82  Volume: 303.625
  Hydrophobic surface: 525.35  Hydrophilic surface: 28.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.