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ASINEX-ZINC01367858

 MMsINC code: MMs00249710
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1nc2c(cc1CN(Cc1ccc(F)cc1)C(=O)C)cc(OCC)cc2
InChI:   InChI=1/C21H20ClFN2O2/c1-3-27-19-8-9-20-16(11-19)10-17(21(22)24-20)13-25(14(2)26)12-15-4-6-18(23)7-5-15/h4-11H,3,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -5.50694  SlogP: 5.5075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357708  Sterimol/B1: 3.18816  Sterimol/B2: 3.59785  Sterimol/B3: 3.6629
  Sterimol/B4: 6.17723  Sterimol/L: 20.3758 
 
 Surface and Volume Properties
  Accessible surface: 630.362  Positive charged surface: 339.551  Negative charged surface: 284.965  Volume: 356
  Hydrophobic surface: 534.331  Hydrophilic surface: 96.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.