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COMGENEX-ZINC04421911

 MMsINC code: MMs01138478
Type: Neutral
Formula: C21H22ClFN4O2
SMILES:   ClCCCC(=O)Nc1ccc(-n2nc(OC(C)C)nc2-c2cc(F)ccc2)cc1
InChI:   InChI=1/C21H22ClFN4O2/c1-14(2)29-21-25-20(15-5-3-6-16(23)13-15)27(26-21)18-10-8-17(9-11-18)24-19(28)7-4-12-22/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.884 g/mol  logS: -7.03949  SlogP: 4.8181  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0432218  Sterimol/B1: 2.6274  Sterimol/B2: 3.2003  Sterimol/B3: 5.1915
  Sterimol/B4: 8.63368  Sterimol/L: 20.9054 
 
 Surface and Volume Properties
  Accessible surface: 719.535  Positive charged surface: 407.935  Negative charged surface: 311.6  Volume: 379.5
  Hydrophobic surface: 519.495  Hydrophilic surface: 200.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.