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ANALYTICONDISCOVERY-ZINC04260227

 MMsINC code: MMs00034319
Type: Neutral
Formula: C20H24FN3O5
SMILES:   Fc1ccc(cc1)COC1CC2N(C1)C(=O)C1N(CCN(C1)C(=O)COC)C2=O
InChI:   InChI=1/C20H24FN3O5/c1-28-12-18(25)22-6-7-23-17(10-22)20(27)24-9-15(8-16(24)19(23)26)29-11-13-2-4-14(21)5-3-13/h2-5,15-17H,6-12H2,1H3/t15-,16+,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.426 g/mol  logS: -2.78673  SlogP: 0.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560441  Sterimol/B1: 3.01684  Sterimol/B2: 4.0732  Sterimol/B3: 4.93787
  Sterimol/B4: 5.6984  Sterimol/L: 20.4527 
 
 Surface and Volume Properties
  Accessible surface: 668.474  Positive charged surface: 467.358  Negative charged surface: 201.116  Volume: 364
  Hydrophobic surface: 545.376  Hydrophilic surface: 123.098
 
 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.