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CHEMDIV-ZINC06825291

 MMsINC code: MMs01044836
Type: Neutral
Formula: C22H17ClFN3O
SMILES:   Clc1cc(ccc1NC(c1ccccc1)c1oc(nn1)-c1ccccc1F)C
InChI:   InChI=1/C22H17ClFN3O/c1-14-11-12-19(17(23)13-14)25-20(15-7-3-2-4-8-15)22-27-26-21(28-22)16-9-5-6-10-18(16)24/h2-13,20,25H,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=111.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.849 g/mol  logS: -8.01918  SlogP: 6.13452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112855  Sterimol/B1: 2.50994  Sterimol/B2: 3.33855  Sterimol/B3: 5.88047
  Sterimol/B4: 9.12931  Sterimol/L: 18.2167 
 
 Surface and Volume Properties
  Accessible surface: 653.867  Positive charged surface: 318.911  Negative charged surface: 334.956  Volume: 359.625
  Hydrophobic surface: 599.036  Hydrophilic surface: 54.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.