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COMGENEX-ZINC06832966

 MMsINC code: MMs01212262
Type: Neutral
Formula: C22H29F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H29F3N2O3/c1-14(2)12-26-19(28)18-13-30-21(9-7-15(3)8-10-21)27(18)20(29)16-5-4-6-17(11-16)22(23,24)25/h4-6,11,14-15,18H,7-10,12-13H2,1-3H3,(H,26,28)/t15-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.479 g/mol  logS: -5.71869  SlogP: 4.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859639  Sterimol/B1: 3.36342  Sterimol/B2: 4.22257  Sterimol/B3: 6.11827
  Sterimol/B4: 6.26288  Sterimol/L: 15.9923 
 
 Surface and Volume Properties
  Accessible surface: 627.875  Positive charged surface: 377.543  Negative charged surface: 250.332  Volume: 384
  Hydrophobic surface: 432.967  Hydrophilic surface: 194.908
 
 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.