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NCID-ZINC01681708

 MMsINC code: MMs02315564
Type: Neutral
Formula: C22H23N7O2
SMILES:   OCCN(CCO)c1ccc(cc1)-c1nc2c(nc(nc2N)-c2ccccc2)nc1N
InChI:   InChI=1/C22H23N7O2/c23-19-17(14-6-8-16(9-7-14)29(10-12-30)11-13-31)25-18-20(24)26-21(28-22(18)27-19)15-4-2-1-3-5-15/h1-9,30-31H,10-13H2,(H4,23,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.473 g/mol  logS: -5.49145  SlogP: 1.7092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474793  Sterimol/B1: 4.27377  Sterimol/B2: 4.51933  Sterimol/B3: 4.7037
  Sterimol/B4: 5.13241  Sterimol/L: 20.8825 
 
 Surface and Volume Properties
  Accessible surface: 705.14  Positive charged surface: 499.254  Negative charged surface: 196.906  Volume: 392
  Hydrophobic surface: 407.819  Hydrophilic surface: 297.321
 
 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.