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CHEMSTAR-ZINC00113680

 MMsINC code: MMs01072950
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(C)c1ccc(cc1)\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H22N2O2/c1-19(2,3)16-9-7-15(8-10-16)18(22)21-20-13-14-5-11-17(23-4)12-6-14/h5-13H,1-4H3,(H,21,22)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -5.60811  SlogP: 3.7566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156173  Sterimol/B1: 2.37527  Sterimol/B2: 3.589  Sterimol/B3: 4.87396
  Sterimol/B4: 4.98147  Sterimol/L: 20.466 
 
 Surface and Volume Properties
  Accessible surface: 601.569  Positive charged surface: 388.441  Negative charged surface: 213.128  Volume: 320.375
  Hydrophobic surface: 465.465  Hydrophilic surface: 136.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.