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PUBCHEM-ZINC03122841

 MMsINC code: MMs02996983
Type: Neutral
Formula: C21H20N2O3
SMILES:   O1CC1CN1C(=C(N(CC2OC2)C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3/c24-21-22(11-17-13-25-17)19(15-7-3-1-4-8-15)20(16-9-5-2-6-10-16)23(21)12-18-14-26-18/h1-10,17-18H,11-14H2/t17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -4.29687  SlogP: 3.0476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106566  Sterimol/B1: 2.35694  Sterimol/B2: 2.75551  Sterimol/B3: 4.33215
  Sterimol/B4: 8.65246  Sterimol/L: 13.6734 
 
 Surface and Volume Properties
  Accessible surface: 584.139  Positive charged surface: 332.515  Negative charged surface: 251.624  Volume: 343
  Hydrophobic surface: 494.212  Hydrophilic surface: 89.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.