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CHEMDIV-ZINC06837727

 MMsINC code: MMs01045237
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N(CC)c1ccccc1CC
InChI:   InChI=1/C19H20N2O2/c1-3-14-9-5-7-11-17(14)21(4-2)19(22)13-16-15-10-6-8-12-18(15)23-20-16/h5-12H,3-4,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.9592  SlogP: 3.98574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163893  Sterimol/B1: 2.2099  Sterimol/B2: 2.80939  Sterimol/B3: 5.08061
  Sterimol/B4: 7.45615  Sterimol/L: 14.5022 
 
 Surface and Volume Properties
  Accessible surface: 539.606  Positive charged surface: 310.12  Negative charged surface: 225.724  Volume: 311
  Hydrophobic surface: 462.854  Hydrophilic surface: 76.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.