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NCID-ZINC04946363

 MMsINC code: MMs02418024
Type: Neutral
Formula: C24H22N6O2
SMILES:   O(C)c1ccccc1\C=N/N=C\1/NN\C(=N/N=C\c2ccccc2OC)\c2c/1cccc2
InChI:   InChI=1/C24H22N6O2/c1-31-21-13-7-3-9-17(21)15-25-27-23-19-11-5-6-12-20(19)24(30-29-23)28-26-16-18-10-4-8-14-22(18)32-2/h3-16H,1-2H3,(H,27,29)(H,28,30)/b25-15-,26-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.48 g/mol  logS: -6.24248  SlogP: 3.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00630168  Sterimol/B1: 2.41083  Sterimol/B2: 3.06904  Sterimol/B3: 5.59248
  Sterimol/B4: 5.8359  Sterimol/L: 21.6668 
 
 Surface and Volume Properties
  Accessible surface: 730.492  Positive charged surface: 522.254  Negative charged surface: 208.238  Volume: 405
  Hydrophobic surface: 597.951  Hydrophilic surface: 132.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.