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CHEMDIV-ZINC06837998

 MMsINC code: MMs01045247
Type: Neutral
Formula: C17H16N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-12(13-7-3-2-4-8-13)18-17(20)11-15-14-9-5-6-10-16(14)21-19-15/h2-10,12H,11H2,1H3,(H,18,20)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.33354  SlogP: 3.34317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817129  Sterimol/B1: 2.13847  Sterimol/B2: 2.45598  Sterimol/B3: 5.01784
  Sterimol/B4: 6.71546  Sterimol/L: 16.059 
 
 Surface and Volume Properties
  Accessible surface: 543.418  Positive charged surface: 297.22  Negative charged surface: 242.564  Volume: 277.375
  Hydrophobic surface: 468.015  Hydrophilic surface: 75.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.