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IBS-ZINC05345381

 MMsINC code: MMs01941169
Type: Neutral
Formula: C20H20N4O4
SMILES:   o1c2ncnc(NCCN3CCOCC3)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C20H20N4O4/c1-3-14(26-9-1)16-17-19(21-5-6-24-7-11-25-12-8-24)22-13-23-20(17)28-18(16)15-4-2-10-27-15/h1-4,9-10,13H,5-8,11-12H2,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=71.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -6.75112  SlogP: 3.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312905  Sterimol/B1: 2.39441  Sterimol/B2: 2.82566  Sterimol/B3: 3.53484
  Sterimol/B4: 9.64233  Sterimol/L: 18.4175 
 
 Surface and Volume Properties
  Accessible surface: 640.257  Positive charged surface: 451.861  Negative charged surface: 182.348  Volume: 350.75
  Hydrophobic surface: 519.477  Hydrophilic surface: 120.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01941170
IBS-ZINC05345381