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CHEMSTAR-ZINC04064700

 MMsINC code: MMs01092937
Type: Neutral
Formula: C22H28N2O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\Nc1ccc(cc1)C(O)=O)C(C)(C)C
InChI:   InChI=1/C22H28N2O3/c1-21(2,3)17-11-14(12-18(19(17)25)22(4,5)6)13-23-24-16-9-7-15(8-10-16)20(26)27/h7-13,24-25H,1-6H3,(H,26,27)/b23-13+

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Potential Energy
Epot(MMFF94)=131.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -6.02662  SlogP: 5.1314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390134  Sterimol/B1: 1.969  Sterimol/B2: 3.61333  Sterimol/B3: 3.64605
  Sterimol/B4: 8.81136  Sterimol/L: 18.3626 
 
 Surface and Volume Properties
  Accessible surface: 661.167  Positive charged surface: 419.473  Negative charged surface: 241.694  Volume: 377.5
  Hydrophobic surface: 409.09  Hydrophilic surface: 252.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01092938
CHEMSTAR-ZINC04064700