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ENAMINE-ZINC05573968

MMsINC code: MMs01624069

Type: Neutral
Formula: C15H14INO
SMILES:   Ic1ccccc1NC(=O)c1cccc(C)c1C
InChI:   InChI=1/C15H14INO/c1-10-6-5-7-12(11(10)2)15(18)17-14-9-4-3-8-13(14)16/h3-9H,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.187 g/mol  logS: -5.29423  SlogP: 4.16034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016907  Sterimol/B1: 2.57376  Sterimol/B2: 3.08242  Sterimol/B3: 3.08854
  Sterimol/B4: 6.4218  Sterimol/L: 14.693 
 
 Surface and Volume Properties
  Accessible surface: 487.225  Positive charged surface: 231.314  Negative charged surface: 255.911  Volume: 264.5
  Hydrophobic surface: 468.108  Hydrophilic surface: 19.117
 
 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.