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ENAMINE-ZINC06849197

 MMsINC code: MMs01705250
Type: Neutral
Formula: C20H22N2O5
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)C(OCC(=O)N1CC(CCC1)C)=O
InChI:   InChI=1/C20H22N2O5/c1-14-4-2-10-22(12-14)18(23)13-27-20(25)15-6-8-16(9-7-15)21-19(24)17-5-3-11-26-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -4.51067  SlogP: 2.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157275  Sterimol/B1: 2.47596  Sterimol/B2: 2.51384  Sterimol/B3: 3.52806
  Sterimol/B4: 6.19542  Sterimol/L: 22.3169 
 
 Surface and Volume Properties
  Accessible surface: 668.233  Positive charged surface: 415.293  Negative charged surface: 252.941  Volume: 351.875
  Hydrophobic surface: 518.311  Hydrophilic surface: 149.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.