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PEAKDALE-ZINC04240674

 MMsINC code: MMs02615889
Type: Neutral
Formula: C20H26FN3O4
SMILES:   Fc1ccc(cc1)C(Oc1nc(OC)cc(OC)n1)CCCN1CCOCC1
InChI:   InChI=1/C20H26FN3O4/c1-25-18-14-19(26-2)23-20(22-18)28-17(15-5-7-16(21)8-6-15)4-3-9-24-10-12-27-13-11-24/h5-8,14,17H,3-4,9-13H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.443 g/mol  logS: -4.31893  SlogP: 2.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195945  Sterimol/B1: 2.44318  Sterimol/B2: 6.11923  Sterimol/B3: 7.05534
  Sterimol/B4: 8.1337  Sterimol/L: 15.3796 
 
 Surface and Volume Properties
  Accessible surface: 683.823  Positive charged surface: 528.869  Negative charged surface: 154.954  Volume: 374.125
  Hydrophobic surface: 614.663  Hydrophilic surface: 69.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02615890
PEAKDALE-ZINC04240674