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PUBCHEM-ZINC06634637

 MMsINC code: MMs03831285
Type: Neutral
Formula: C19H22N2O3
SMILES:   o1nc2CC(C\C(=N/OC(=O)CC)\c2c1Cc1ccccc1)(C)C
InChI:   InChI=1/C19H22N2O3/c1-4-17(22)24-21-15-12-19(2,3)11-14-18(15)16(23-20-14)10-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3/b21-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -4.47537  SlogP: 3.89504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188811  Sterimol/B1: 2.5515  Sterimol/B2: 3.83274  Sterimol/B3: 4.24625
  Sterimol/B4: 10.633  Sterimol/L: 12.2291 
 
 Surface and Volume Properties
  Accessible surface: 574.836  Positive charged surface: 368.178  Negative charged surface: 206.658  Volume: 321.5
  Hydrophobic surface: 465.874  Hydrophilic surface: 108.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.