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PUBCHEM-ZINC06070827

 MMsINC code: MMs03523666
Type: Neutral
Formula: C19H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)NC(C)(C)c1ccc(cc1)C
InChI:   InChI=1/C19H20N2O2/c1-13-8-10-14(11-9-13)19(2,3)20-18(22)12-16-15-6-4-5-7-17(15)23-21-16/h4-11H,12H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.13467  SlogP: 4.04169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838233  Sterimol/B1: 2.96145  Sterimol/B2: 3.66115  Sterimol/B3: 4.48156
  Sterimol/B4: 5.34905  Sterimol/L: 17.7779 
 
 Surface and Volume Properties
  Accessible surface: 570.585  Positive charged surface: 328.373  Negative charged surface: 238.005  Volume: 308.75
  Hydrophobic surface: 496.184  Hydrophilic surface: 74.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.