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CHEMBRIDGE-ZINC02873197

MMsINC code: MMs00730894

Type: Neutral
Formula: C20H20N4O2
SMILES:   O1c2cc(Nc3nc(NC4CCCC4)c4c(n3)cccc4)ccc2OC1
InChI:   InChI=1/C20H20N4O2/c1-2-6-13(5-1)21-19-15-7-3-4-8-16(15)23-20(24-19)22-14-9-10-17-18(11-14)26-12-25-17/h3-4,7-11,13H,1-2,5-6,12H2,(H2,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -5.37522  SlogP: 4.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441832  Sterimol/B1: 2.51063  Sterimol/B2: 2.7699  Sterimol/B3: 4.12446
  Sterimol/B4: 8.97196  Sterimol/L: 17.5114 
 
 Surface and Volume Properties
  Accessible surface: 609.445  Positive charged surface: 413.404  Negative charged surface: 190.851  Volume: 329.125
  Hydrophobic surface: 500.942  Hydrophilic surface: 108.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.