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ANALYTICONDISCOVERY-ZINC04147897

 MMsINC code: MMs00029146
Type: Neutral
Formula: C22H22N8O3
SMILES:   O1C2C(OCC2n2nnnc2Oc2ccc(-n3ccnc3)cc2)C(NCc2ncccc2)C1
InChI:   InChI=1/C22H22N8O3/c1-2-8-24-15(3-1)11-25-18-12-31-21-19(13-32-20(18)21)30-22(26-27-28-30)33-17-6-4-16(5-7-17)29-10-9-23-14-29/h1-10,14,18-21,25H,11-13H2/t18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.471 g/mol  logS: -2.94859  SlogP: 1.9051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469486  Sterimol/B1: 2.52889  Sterimol/B2: 4.03258  Sterimol/B3: 4.63506
  Sterimol/B4: 7.21104  Sterimol/L: 24.1981 
 
 Surface and Volume Properties
  Accessible surface: 737.332  Positive charged surface: 477.178  Negative charged surface: 226.382  Volume: 404.875
  Hydrophobic surface: 604.784  Hydrophilic surface: 132.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.