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COMGENEX-ZINC06740129

 MMsINC code: MMs01198973
Type: Neutral
Formula: C21H20ClFN2O4
SMILES:   Clc1cc(OCC=2N(C)C(=O)NC(C=2C(OCC)=O)c2cc(F)ccc2)ccc1
InChI:   InChI=1/C21H20ClFN2O4/c1-3-28-20(26)18-17(12-29-16-9-5-7-14(22)11-16)25(2)21(27)24-19(18)13-6-4-8-15(23)10-13/h4-11,19H,3,12H2,1-2H3,(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.852 g/mol  logS: -5.60541  SlogP: 4.1669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184616  Sterimol/B1: 2.50534  Sterimol/B2: 4.54331  Sterimol/B3: 4.94141
  Sterimol/B4: 10.172  Sterimol/L: 15.3663 
 
 Surface and Volume Properties
  Accessible surface: 649.623  Positive charged surface: 349.854  Negative charged surface: 299.769  Volume: 372.875
  Hydrophobic surface: 530.299  Hydrophilic surface: 119.324
 
 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.