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CHEMBRIDGE-ZINC04032439

 MMsINC code: MMs00760212
Type: Neutral
Formula: C13H22N5+
SMILES:   [nH+]1c2ncnc(N(CCCC)CCCC)c2[nH]c1
InChI:   InChI=1/C13H21N5/c1-3-5-7-18(8-6-4-2)13-11-12(15-9-14-11)16-10-17-13/h9-10H,3-8H2,1-2H3,(H,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -3.77462  SlogP: 2.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13079  Sterimol/B1: 2.21219  Sterimol/B2: 4.62009  Sterimol/B3: 5.96717
  Sterimol/B4: 6.22797  Sterimol/L: 13.678 
 
 Surface and Volume Properties
  Accessible surface: 513.792  Positive charged surface: 429.778  Negative charged surface: 84.014  Volume: 265.25
  Hydrophobic surface: 313.821  Hydrophilic surface: 199.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs00760213
CHEMBRIDGE-ZINC04032439