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PUBCHEM-ZINC06050197

 MMsINC code: MMs03514808
Type: Neutral
Formula: C20H24N2O5
SMILES:   O1C(CC(=O)C=C1C(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO)(C)C
InChI:   InChI=1/C20H24N2O5/c1-20(2)10-15(24)9-17(27-20)18(25)21-16(12-23)19(26)22-8-7-13-5-3-4-6-14(13)11-22/h3-6,9,16,23H,7-8,10-12H2,1-2H3,(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.18768  SlogP: 0.96667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754522  Sterimol/B1: 2.56881  Sterimol/B2: 3.10528  Sterimol/B3: 6.24378
  Sterimol/B4: 6.33204  Sterimol/L: 18.1342 
 
 Surface and Volume Properties
  Accessible surface: 631.58  Positive charged surface: 392.427  Negative charged surface: 239.153  Volume: 350.25
  Hydrophobic surface: 436.382  Hydrophilic surface: 195.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.