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COMGENEX-ZINC06773125

 MMsINC code: MMs01205008
Type: Neutral
Formula: C22H26F2N2O3
SMILES:   Fc1cc(ccc1F)Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(cc1C)C
InChI:   InChI=1/C22H26F2N2O3/c1-4-29-22(28)17-6-5-9-25(13-17)21(27)20-14(2)10-15(3)26(20)12-16-7-8-18(23)19(24)11-16/h7-8,10-11,17H,4-6,9,12-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.457 g/mol  logS: -3.79113  SlogP: 4.11314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109346  Sterimol/B1: 3.99773  Sterimol/B2: 4.21443  Sterimol/B3: 4.71489
  Sterimol/B4: 7.60146  Sterimol/L: 16.408 
 
 Surface and Volume Properties
  Accessible surface: 664.741  Positive charged surface: 410.824  Negative charged surface: 253.917  Volume: 383.75
  Hydrophobic surface: 581.11  Hydrophilic surface: 83.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.