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COMGENEX-ZINC06776522

 MMsINC code: MMs01208769
Type: Neutral
Formula: C21H27F3N2O3
SMILES:   FC(F)(F)c1ccccc1C(=O)N1C(COC12CCCCC2)C(=O)NCC(C)C
InChI:   InChI=1/C21H27F3N2O3/c1-14(2)12-25-18(27)17-13-29-20(10-6-3-7-11-20)26(17)19(28)15-8-4-5-9-16(15)21(22,23)24/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=298.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.452 g/mol  logS: -5.20347  SlogP: 4.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937194  Sterimol/B1: 3.00151  Sterimol/B2: 3.77325  Sterimol/B3: 3.84255
  Sterimol/B4: 8.31215  Sterimol/L: 15.2863 
 
 Surface and Volume Properties
  Accessible surface: 581.854  Positive charged surface: 365.486  Negative charged surface: 216.369  Volume: 363
  Hydrophobic surface: 433.712  Hydrophilic surface: 148.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.