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PUBCHEM-ZINC05753235

 MMsINC code: MMs03371814
Type: Ionized
Formula: C14H24N7+
SMILES:   [NH+]1(CCCCC1)CCn1c(nnc1C)-c1cnn(C)c1N
InChI:   InChI=1/C14H23N7/c1-11-17-18-14(12-10-16-19(2)13(12)15)21(11)9-8-20-6-4-3-5-7-20/h10H,3-9,15H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.395 g/mol  logS: -1.54518  SlogP: 0.26362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824304  Sterimol/B1: 2.43308  Sterimol/B2: 3.33269  Sterimol/B3: 3.78677
  Sterimol/B4: 9.37112  Sterimol/L: 14.3644 
 
 Surface and Volume Properties
  Accessible surface: 543.381  Positive charged surface: 420.36  Negative charged surface: 123.021  Volume: 293.75
  Hydrophobic surface: 419.2  Hydrophilic surface: 124.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03371813
PUBCHEM-ZINC05753235