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PUBCHEM-ZINC05888339

 MMsINC code: MMs03430282
Type: Neutral
Formula: C20H30N4O6
SMILES:   O(CCOCCOCCOC)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C20H30N4O6/c1-25-4-5-28-6-7-29-8-9-30-18-16(26-2)11-14(12-17(18)27-3)10-15-13-23-20(22)24-19(15)21/h11-13H,4-10H2,1-3H3,(H4,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.482 g/mol  logS: -3.02449  SlogP: 1.30737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759838  Sterimol/B1: 2.22252  Sterimol/B2: 3.0579  Sterimol/B3: 6.15318
  Sterimol/B4: 8.27151  Sterimol/L: 19.7332 
 
 Surface and Volume Properties
  Accessible surface: 773.203  Positive charged surface: 684.659  Negative charged surface: 88.5445  Volume: 405.625
  Hydrophobic surface: 585.857  Hydrophilic surface: 187.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.