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CHEMBRIDGE-ZINC00677980

 MMsINC code: MMs00639746
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4OC)cc3n2)cc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-11-18-19(25-26(24-18)15-9-7-14(22)8-10-15)12-17(13)23-21(27)16-5-3-4-6-20(16)28-2/h3-12H,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=134.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.78966  SlogP: 4.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127191  Sterimol/B1: 2.17518  Sterimol/B2: 2.54252  Sterimol/B3: 3.30573
  Sterimol/B4: 9.61502  Sterimol/L: 20.4138 
 
 Surface and Volume Properties
  Accessible surface: 656.4  Positive charged surface: 350.155  Negative charged surface: 306.245  Volume: 355.75
  Hydrophobic surface: 582.511  Hydrophilic surface: 73.889
 
 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.