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PUBCHEM-ZINC05625035

 MMsINC code: MMs03327599
Type: Ionized
Formula: C16H25N4+
SMILES:   [NH+](CCc1nc(NCC(C)C)c2c(n1)cccc2)(C)C
InChI:   InChI=1/C16H24N4/c1-12(2)11-17-16-13-7-5-6-8-14(13)18-15(19-16)9-10-20(3)4/h5-8,12H,9-11H2,1-4H3,(H,17,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.404 g/mol  logS: -2.71324  SlogP: 1.38467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723779  Sterimol/B1: 1.99877  Sterimol/B2: 2.90431  Sterimol/B3: 3.95893
  Sterimol/B4: 10.9649  Sterimol/L: 14.5428 
 
 Surface and Volume Properties
  Accessible surface: 576.717  Positive charged surface: 451.562  Negative charged surface: 119.866  Volume: 299
  Hydrophobic surface: 439.448  Hydrophilic surface: 137.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03327598
PUBCHEM-ZINC05625035