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PUBCHEM-ZINC02508390

 MMsINC code: MMs02890766
Type: Ionized
Formula: C15H20N5+
SMILES:   [NH+]1(CCN(CC1)c1ccc(cc1)-c1nc(ncc1)N)C
InChI:   InChI=1/C15H19N5/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)14-6-7-17-15(16)18-14/h2-7H,8-11H2,1H3,(H2,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.36 g/mol  logS: -2.95529  SlogP: 0.0605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431074  Sterimol/B1: 2.68212  Sterimol/B2: 3.45121  Sterimol/B3: 4.25041
  Sterimol/B4: 4.76021  Sterimol/L: 16.6194 
 
 Surface and Volume Properties
  Accessible surface: 525.246  Positive charged surface: 421.644  Negative charged surface: 98.9943  Volume: 278.75
  Hydrophobic surface: 358.407  Hydrophilic surface: 166.839
 
 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:


MMs02890765
PUBCHEM-ZINC02508390