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COMGENEX-ZINC04559575

 MMsINC code: MMs01145910
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NC(C)C)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C21H22ClN3O3/c1-13(2)23-21(26)19-12-18(17-10-9-16(27-3)11-20(17)28-4)24-25(19)15-7-5-14(22)6-8-15/h5-13H,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.72249  SlogP: 4.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372059  Sterimol/B1: 2.06862  Sterimol/B2: 3.34301  Sterimol/B3: 4.57307
  Sterimol/B4: 10.481  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 687.984  Positive charged surface: 432.204  Negative charged surface: 255.78  Volume: 374.875
  Hydrophobic surface: 593.714  Hydrophilic surface: 94.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.