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KEYORGANICS-ZINC01396759

 MMsINC code: MMs02103638
Type: Neutral
Formula: C22H20ClFN4O
SMILES:   Clc1ccc(NC(=O)c2cccnc2N2CCN(CC2)c2ccccc2F)cc1
InChI:   InChI=1/C22H20ClFN4O/c23-16-7-9-17(10-8-16)26-22(29)18-4-3-11-25-21(18)28-14-12-27(13-15-28)20-6-2-1-5-19(20)24/h1-11H,12-15H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.88 g/mol  logS: -5.23526  SlogP: 4.453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057644  Sterimol/B1: 3.50266  Sterimol/B2: 3.72798  Sterimol/B3: 4.81616
  Sterimol/B4: 9.87891  Sterimol/L: 16.6425 
 
 Surface and Volume Properties
  Accessible surface: 666.278  Positive charged surface: 390.873  Negative charged surface: 275.405  Volume: 374.75
  Hydrophobic surface: 619.516  Hydrophilic surface: 46.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.