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PUBCHEM-ZINC01545116

 MMsINC code: MMs02814145
Type: Neutral
Formula: C22H27FN2O4
SMILES:   Fc1ccc(cc1)CCCNC(C(O)c1cc(O)c(O)cc1)C(=O)N1CCCC1
InChI:   InChI=1/C22H27FN2O4/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16/h5-10,14,20-21,24,26-28H,1-4,11-13H2/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.466 g/mol  logS: -3.14402  SlogP: 2.57917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798024  Sterimol/B1: 2.55263  Sterimol/B2: 5.28983  Sterimol/B3: 5.6397
  Sterimol/B4: 7.98096  Sterimol/L: 17.4308 
 
 Surface and Volume Properties
  Accessible surface: 697.736  Positive charged surface: 446.11  Negative charged surface: 251.626  Volume: 383.625
  Hydrophobic surface: 540.781  Hydrophilic surface: 156.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.