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CHEMBRIDGE-ZINC02299963

 MMsINC code: MMs00706561
Type: Tautomer
Formula: C23H22N8
SMILES:   [nH]1c2c(nc1CN1CCN(CC1)c1ncnc3n(ncc13)-c1ccccc1)cccc2
InChI:   InChI=1/C23H22N8/c1-2-6-17(7-3-1)31-23-18(14-26-31)22(24-16-25-23)30-12-10-29(11-13-30)15-21-27-19-8-4-5-9-20(19)28-21/h1-9,14,16H,10-13,15H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.485 g/mol  logS: -5.35765  SlogP: 3.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624122  Sterimol/B1: 3.74628  Sterimol/B2: 3.82275  Sterimol/B3: 4.0146
  Sterimol/B4: 7.17184  Sterimol/L: 20.1368 
 
 Surface and Volume Properties
  Accessible surface: 688.797  Positive charged surface: 467.576  Negative charged surface: 216.307  Volume: 389.25
  Hydrophobic surface: 565.498  Hydrophilic surface: 123.299
 
 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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Parent related molecule:


MMs00706560
CHEMBRIDGE-ZINC02299963