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PUBCHEM-ZINC06268679

 MMsINC code: MMs03649500
Type: Ionized
Formula: C16H21N4+
SMILES:   [NH+]1(CCNCC1)C(c1ccncc1C)c1ncccc1
InChI:   InChI=1/C16H20N4/c1-13-12-18-7-5-14(13)16(15-4-2-3-6-19-15)20-10-8-17-9-11-20/h2-7,12,16-17H,8-11H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.372 g/mol  logS: -0.71273  SlogP: 0.45802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342126  Sterimol/B1: 2.13378  Sterimol/B2: 3.32352  Sterimol/B3: 6.58602
  Sterimol/B4: 8.50578  Sterimol/L: 11.6041 
 
 Surface and Volume Properties
  Accessible surface: 501.189  Positive charged surface: 395.709  Negative charged surface: 105.48  Volume: 284.875
  Hydrophobic surface: 440.709  Hydrophilic surface: 60.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03649499
PUBCHEM-ZINC06268679