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COMGENEX-ZINC06710744

 MMsINC code: MMs01191062
Type: Neutral
Formula: C22H23F2N3O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H23F2N3O3/c23-15-7-8-17(18(24)12-15)21(29)27-19(14-30-22(27)9-3-1-4-10-22)20(28)26-13-16-6-2-5-11-25-16/h2,5-8,11-12,19H,1,3-4,9-10,13-14H2,(H,26,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=297.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.44 g/mol  logS: -4.66881  SlogP: 3.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079687  Sterimol/B1: 3.01814  Sterimol/B2: 3.3642  Sterimol/B3: 4.24716
  Sterimol/B4: 8.19207  Sterimol/L: 16.6571 
 
 Surface and Volume Properties
  Accessible surface: 609.272  Positive charged surface: 393.774  Negative charged surface: 215.499  Volume: 364.875
  Hydrophobic surface: 564.161  Hydrophilic surface: 45.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.