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ASINEX-ZINC04540782

 MMsINC code: MMs00350776
Type: Tautomer
Formula: C22H24N4O3
SMILES:   O(C(C)C)c1ccc2c(cccc2)c1C(C1C(=NNC1=O)C)c1c([nH]nc1O)C
InChI:   InChI=1/C22H24N4O3/c1-11(2)29-16-10-9-14-7-5-6-8-15(14)19(16)20(17-12(3)23-25-21(17)27)18-13(4)24-26-22(18)28/h5-11,17,20H,1-4H3,(H,25,27)(H2,24,26,28)/t17-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=150.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.459 g/mol  logS: -4.96708  SlogP: 3.61792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326029  Sterimol/B1: 4.29114  Sterimol/B2: 4.73308  Sterimol/B3: 5.70508
  Sterimol/B4: 8.55147  Sterimol/L: 12.6612 
 
 Surface and Volume Properties
  Accessible surface: 579.464  Positive charged surface: 339.44  Negative charged surface: 232.001  Volume: 369.875
  Hydrophobic surface: 377.785  Hydrophilic surface: 201.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00350775
ASINEX-ZINC04540782