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CHEMBRIDGE-ZINC01122863

 MMsINC code: MMs00665054
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(C(=O)c1ccc(cc1C)C)C(C)C
InChI:   InChI=1/C21H22ClN3O2/c1-13(2)25(21(26)18-10-5-14(3)11-15(18)4)12-19-23-20(24-27-19)16-6-8-17(22)9-7-16/h5-11,13H,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -7.32832  SlogP: 5.32404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126468  Sterimol/B1: 2.63646  Sterimol/B2: 3.26977  Sterimol/B3: 6.20838
  Sterimol/B4: 6.8368  Sterimol/L: 18.5124 
 
 Surface and Volume Properties
  Accessible surface: 638.609  Positive charged surface: 334.616  Negative charged surface: 303.994  Volume: 364
  Hydrophobic surface: 539.116  Hydrophilic surface: 99.493
 
 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.