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NCID-ZINC01614522

 MMsINC code: MMs02264361
Type: Neutral
Formula: C22H22N6O2
SMILES:   OCCNc1nc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc1)NCCO
InChI:   InChI=1/C22H22N6O2/c29-13-11-23-20-19-21(28-22(27-20)24-12-14-30)26-18(16-9-5-2-6-10-16)17(25-19)15-7-3-1-4-8-15/h1-10,29-30H,11-14H2,(H2,23,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.458 g/mol  logS: -5.7152  SlogP: 2.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039499  Sterimol/B1: 2.8961  Sterimol/B2: 3.27493  Sterimol/B3: 5.27346
  Sterimol/B4: 8.38307  Sterimol/L: 16.5443 
 
 Surface and Volume Properties
  Accessible surface: 701.022  Positive charged surface: 504.67  Negative charged surface: 191.603  Volume: 379.5
  Hydrophobic surface: 486.941  Hydrophilic surface: 214.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.