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IBS-ZINC01468383

 MMsINC code: MMs01769876
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1[nH]nc(c1)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N4O4/c1-13-5-7-15(8-6-13)16-11-17(24-23-16)21(26)25-22-12-14-9-18(27-2)20(29-4)19(10-14)28-3/h5-12H,1-4H3,(H,23,24)(H,25,26)/b22-12+

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Potential Energy
Epot(MMFF94)=128.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -5.14735  SlogP: 3.17482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00614428  Sterimol/B1: 2.84952  Sterimol/B2: 2.85224  Sterimol/B3: 5.53026
  Sterimol/B4: 5.73905  Sterimol/L: 22.9577 
 
 Surface and Volume Properties
  Accessible surface: 716.408  Positive charged surface: 502.342  Negative charged surface: 214.065  Volume: 378.625
  Hydrophobic surface: 555.111  Hydrophilic surface: 161.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.