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PUBCHEM-ZINC06536253

 MMsINC code: MMs03787159
Type: Ionized
Formula: C14H20N5+
SMILES:   [NH2+]1CCN(CC1)CCNc1ncnc2c1cccc2
InChI:   InChI=1/C14H19N5/c1-2-4-13-12(3-1)14(18-11-17-13)16-7-10-19-8-5-15-6-9-19/h1-4,11,15H,5-10H2,(H,16,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.349 g/mol  logS: -2.03142  SlogP: -0.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263429  Sterimol/B1: 2.53835  Sterimol/B2: 2.83649  Sterimol/B3: 3.41908
  Sterimol/B4: 6.97749  Sterimol/L: 16.4093 
 
 Surface and Volume Properties
  Accessible surface: 517.645  Positive charged surface: 415.041  Negative charged surface: 96.7598  Volume: 263.25
  Hydrophobic surface: 375.841  Hydrophilic surface: 141.804
 
 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:


MMs03787158
PUBCHEM-ZINC06536253