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PUBCHEM-ZINC06614343

 MMsINC code: MMs03819469
Type: Neutral
Formula: C22H28FN3O4
SMILES:   Fc1cc2c([nH]cc2CN(C(=O)C2N(CCC2)C(=O)C)CC2OC(OC2)(C)C)cc1
InChI:   InChI=1/C22H28FN3O4/c1-14(27)26-8-4-5-20(26)21(28)25(12-17-13-29-22(2,3)30-17)11-15-10-24-19-7-6-16(23)9-18(15)19/h6-7,9-10,17,20,24H,4-5,8,11-13H2,1-3H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.481 g/mol  logS: -3.78072  SlogP: 3.0644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1402  Sterimol/B1: 1.969  Sterimol/B2: 2.90747  Sterimol/B3: 4.89705
  Sterimol/B4: 10.5385  Sterimol/L: 14.974 
 
 Surface and Volume Properties
  Accessible surface: 652.174  Positive charged surface: 429.072  Negative charged surface: 218.539  Volume: 394.875
  Hydrophobic surface: 518.337  Hydrophilic surface: 133.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.