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AURORAFEINCHEMIE-ZINC06585860

 MMsINC code: MMs00477105
Type: Neutral
Formula: C20H21N3O5
SMILES:   o1c(nnc1COC(=O)C(N1C(=O)C2C(CCCC2)C1=O)C)-c1ccccc1
InChI:   InChI=1/C20H21N3O5/c1-12(23-18(24)14-9-5-6-10-15(14)19(23)25)20(26)27-11-16-21-22-17(28-16)13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -5.59118  SlogP: 2.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037776  Sterimol/B1: 2.36774  Sterimol/B2: 2.52441  Sterimol/B3: 5.55769
  Sterimol/B4: 5.98799  Sterimol/L: 20.8277 
 
 Surface and Volume Properties
  Accessible surface: 657.652  Positive charged surface: 402.437  Negative charged surface: 255.216  Volume: 347.5
  Hydrophobic surface: 471.215  Hydrophilic surface: 186.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.