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PUBCHEM-ZINC04306015

 MMsINC code: MMs03112601
Type: Neutral
Formula: C14H26N8O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCCN(C)C)N1CCN(CC1)C
InChI:   InChI=1/C14H26N8O2/c1-19(2)6-4-5-16-14-17-12(15)11(22(23)24)13(18-14)21-9-7-20(3)8-10-21/h4-10H2,1-3H3,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.416 g/mol  logS: -1.89337  SlogP: 0.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439186  Sterimol/B1: 2.14163  Sterimol/B2: 3.54957  Sterimol/B3: 3.68155
  Sterimol/B4: 8.63262  Sterimol/L: 18.424 
 
 Surface and Volume Properties
  Accessible surface: 627.474  Positive charged surface: 535.429  Negative charged surface: 92.045  Volume: 324.5
  Hydrophobic surface: 430.776  Hydrophilic surface: 196.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03112602
PUBCHEM-ZINC04306015