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PUBCHEM-ZINC05162716

 MMsINC code: MMs03218232
Type: Ionized
Formula: C14H25N4+
SMILES:   [NH2+]1CCCNc2c(NCCCNCC1)cccc2
InChI:   InChI=1/C14H24N4/c1-2-6-14-13(5-1)17-9-3-7-15-11-12-16-8-4-10-18-14/h1-2,5-6,15-18H,3-4,7-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.382 g/mol  logS: -1.03967  SlogP: 0.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649821  Sterimol/B1: 2.61904  Sterimol/B2: 3.21788  Sterimol/B3: 4.11221
  Sterimol/B4: 5.74298  Sterimol/L: 13.9033 
 
 Surface and Volume Properties
  Accessible surface: 478.689  Positive charged surface: 399.268  Negative charged surface: 79.4215  Volume: 273.75
  Hydrophobic surface: 387.682  Hydrophilic surface: 91.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:


MMs03218231
PUBCHEM-ZINC05162716