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MAYBRIDGE-ZINC04324135

 MMsINC code: MMs02166351
Type: Neutral
Formula: C17H24N4O3
SMILES:   O1CCN(CC1)CCCNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H24N4O3/c1-22-15-10-13-14(11-16(15)23-2)19-12-20-17(13)18-4-3-5-21-6-8-24-9-7-21/h10-12H,3-9H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.404 g/mol  logS: -2.73404  SlogP: 1.7812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224519  Sterimol/B1: 2.54955  Sterimol/B2: 2.69606  Sterimol/B3: 3.62158
  Sterimol/B4: 9.30565  Sterimol/L: 19.3699 
 
 Surface and Volume Properties
  Accessible surface: 615.583  Positive charged surface: 532.17  Negative charged surface: 77.877  Volume: 324
  Hydrophobic surface: 501.59  Hydrophilic surface: 113.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02166352
MAYBRIDGE-ZINC04324135