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PUBCHEM-ZINC05850043

 MMsINC code: MMs03416229
Type: Neutral
Formula: C19H22N8O2
SMILES:   O1CCN(CC1)C(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1
InChI:   InChI=1/C19H22N8O2/c1-26(11-13-10-22-17-15(23-13)16(20)24-19(21)25-17)14-4-2-12(3-5-14)18(28)27-6-8-29-9-7-27/h2-5,10H,6-9,11H2,1H3,(H4,20,21,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.439 g/mol  logS: -3.35861  SlogP: 0.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959674  Sterimol/B1: 2.56191  Sterimol/B2: 2.58163  Sterimol/B3: 5.41055
  Sterimol/B4: 8.94469  Sterimol/L: 16.9402 
 
 Surface and Volume Properties
  Accessible surface: 639.025  Positive charged surface: 494.74  Negative charged surface: 144.285  Volume: 360.75
  Hydrophobic surface: 366.242  Hydrophilic surface: 272.783
 
 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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Ions/Tautomers related molecules: no related molecules available.