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PUBCHEM-ZINC05190808

 MMsINC code: MMs03222211
Type: Neutral
Formula: C22H20ClFN2O3
SMILES:   Clc1cccc(F)c1C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C22H20ClFN2O3/c1-22(2)9-16-19(17(27)10-22)20(18-12(23)4-3-5-13(18)24)26-14-7-6-11(21(28)29)8-15(14)25-16/h3-8,20,25-26H,9-10H2,1-2H3,(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.864 g/mol  logS: -5.95041  SlogP: 5.4947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.247092  Sterimol/B1: 2.70572  Sterimol/B2: 4.69456  Sterimol/B3: 6.02647
  Sterimol/B4: 7.5316  Sterimol/L: 13.7396 
 
 Surface and Volume Properties
  Accessible surface: 584.379  Positive charged surface: 350.224  Negative charged surface: 234.154  Volume: 362.625
  Hydrophobic surface: 396.341  Hydrophilic surface: 188.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03222212
PUBCHEM-ZINC05190808