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CHEMDIV-ZINC05562970

 MMsINC code: MMs00996724
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1ccc(NC(=O)CCc2onc(n2)-c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C21H22ClN3O2/c1-21(2,3)15-6-4-14(5-7-15)20-24-19(27-25-20)13-12-18(26)23-17-10-8-16(22)9-11-17/h4-11H,12-13H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=101.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -7.85098  SlogP: 5.25877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330979  Sterimol/B1: 2.24591  Sterimol/B2: 3.86897  Sterimol/B3: 4.58316
  Sterimol/B4: 4.93801  Sterimol/L: 23.099 
 
 Surface and Volume Properties
  Accessible surface: 675.432  Positive charged surface: 375.528  Negative charged surface: 299.903  Volume: 365.125
  Hydrophobic surface: 533.49  Hydrophilic surface: 141.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.