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ENAMINE-ZINC06849168

 MMsINC code: MMs01705235
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C21H24N2O5/c1-14-5-3-6-15(2)23(14)19(24)13-28-21(26)16-8-10-17(11-9-16)22-20(25)18-7-4-12-27-18/h4,7-12,14-15H,3,5-6,13H2,1-2H3,(H,22,25)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -4.96332  SlogP: 3.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146605  Sterimol/B1: 2.33013  Sterimol/B2: 2.78531  Sterimol/B3: 3.48366
  Sterimol/B4: 7.2477  Sterimol/L: 22.2624 
 
 Surface and Volume Properties
  Accessible surface: 663.32  Positive charged surface: 406.862  Negative charged surface: 256.458  Volume: 360.25
  Hydrophobic surface: 522.23  Hydrophilic surface: 141.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.