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AURORAFEINCHEMIE-ZINC05323757

 MMsINC code: MMs00473799
Type: Neutral
Formula: C20H28N2O4
SMILES:   O1CCCC1CNC(=O)C1N(Cc2c(C1)cccc2)C(OC(C)(C)C)=O
InChI:   InChI=1/C20H28N2O4/c1-20(2,3)26-19(24)22-13-15-8-5-4-7-14(15)11-17(22)18(23)21-12-16-9-6-10-25-16/h4-5,7-8,16-17H,6,9-13H2,1-3H3,(H,21,23)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -3.53493  SlogP: 2.90997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835944  Sterimol/B1: 2.02064  Sterimol/B2: 3.40582  Sterimol/B3: 5.25213
  Sterimol/B4: 9.80436  Sterimol/L: 16.6011 
 
 Surface and Volume Properties
  Accessible surface: 657.171  Positive charged surface: 472.222  Negative charged surface: 184.949  Volume: 356.625
  Hydrophobic surface: 550.568  Hydrophilic surface: 106.603
 
 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.