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CHEMDIV-ZINC02926177

 MMsINC code: MMs00892447
Type: Neutral
Formula: C22H17ClFN3O2
SMILES:   Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCc2ccc(F)cc2)c(OC)cc1
InChI:   InChI=1/C22H17ClFN3O2/c1-29-21-9-5-16(23)11-20(21)27-13-26-18-10-15(4-8-19(18)27)22(28)25-12-14-2-6-17(24)7-3-14/h2-11,13H,12H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.848 g/mol  logS: -6.51613  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869124  Sterimol/B1: 2.34916  Sterimol/B2: 2.51562  Sterimol/B3: 7.48841
  Sterimol/B4: 7.57463  Sterimol/L: 17.7662 
 
 Surface and Volume Properties
  Accessible surface: 676.413  Positive charged surface: 367.241  Negative charged surface: 309.172  Volume: 367.375
  Hydrophobic surface: 599.166  Hydrophilic surface: 77.247
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.