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ASINEX-ZINC04453276

 MMsINC code: MMs00337227
Type: Tautomer
Formula: C22H24N6O3
SMILES:   o1c(C)c(C)c(C#N)c1-n1c(C)c(cc1C)C(c1c([nH]nc1O)C)c1c([nH]nc1
O)C
InChI:   InChI=1/C22H24N6O3/c1-9-7-15(13(5)28(9)22-16(8-23)10(2)14(6)31-22)19(17-11(3)24-26-20(17)29)18-12(4)25-27-21(18)30/h7,19H,1-6H3,(H2,24,26,29)(H2,25,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.473 g/mol  logS: -3.75032  SlogP: 3.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175192  Sterimol/B1: 2.59428  Sterimol/B2: 3.63193  Sterimol/B3: 6.29288
  Sterimol/B4: 7.67155  Sterimol/L: 16.2461 
 
 Surface and Volume Properties
  Accessible surface: 654.117  Positive charged surface: 387.155  Negative charged surface: 266.963  Volume: 395.75
  Hydrophobic surface: 392.076  Hydrophilic surface: 262.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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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Parent related molecule:


MMs00337225
ASINEX-ZINC04453276