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CHEMBRIDGE-ZINC00795523

 MMsINC code: MMs00644565
Type: Neutral
Formula: C20H19ClN2O2
SMILES:   Clc1cc(-c2n[nH]cc2C(=O)c2ccc(cc2)C(C)(C)C)c(O)cc1
InChI:   InChI=1/C20H19ClN2O2/c1-20(2,3)13-6-4-12(5-7-13)19(25)16-11-22-23-18(16)15-10-14(21)8-9-17(15)24/h4-11,24H,1-3H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -6.68083  SlogP: 4.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157554  Sterimol/B1: 3.94727  Sterimol/B2: 4.38936  Sterimol/B3: 4.81744
  Sterimol/B4: 6.6474  Sterimol/L: 14.2678 
 
 Surface and Volume Properties
  Accessible surface: 575.044  Positive charged surface: 316.051  Negative charged surface: 258.993  Volume: 334.25
  Hydrophobic surface: 377.81  Hydrophilic surface: 197.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.