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COMGENEX-ZINC06801607

 MMsINC code: MMs01210976
Type: Neutral
Formula: C21H27F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C21H27F3N2O3/c1-3-14(2)25-18(27)17-13-29-20(11-5-4-6-12-20)26(17)19(28)15-7-9-16(10-8-15)21(22,23)24/h7-10,14,17H,3-6,11-13H2,1-2H3,(H,25,27)/t14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=313.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.452 g/mol  logS: -5.32891  SlogP: 4.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138645  Sterimol/B1: 2.42667  Sterimol/B2: 2.45924  Sterimol/B3: 5.43521
  Sterimol/B4: 9.37224  Sterimol/L: 13.7982 
 
 Surface and Volume Properties
  Accessible surface: 589.314  Positive charged surface: 354.342  Negative charged surface: 234.972  Volume: 366.75
  Hydrophobic surface: 431.411  Hydrophilic surface: 157.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.