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ASINEX-ZINC04911353

 MMsINC code: MMs00403807
Type: Tautomer
Formula: C14H22N4+2
SMILES:   [nH+]1c2cc(N)ccc2n(C)c1C[NH+]1CCCCC1
InChI:   InChI=1/C14H20N4/c1-17-13-6-5-11(15)9-12(13)16-14(17)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10,15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -1.82811  SlogP: 0.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102758  Sterimol/B1: 2.02098  Sterimol/B2: 3.52131  Sterimol/B3: 4.49449
  Sterimol/B4: 6.67853  Sterimol/L: 14.8498 
 
 Surface and Volume Properties
  Accessible surface: 494.959  Positive charged surface: 407.437  Negative charged surface: 87.5213  Volume: 261.5
  Hydrophobic surface: 349.627  Hydrophilic surface: 145.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs00403806
ASINEX-ZINC04911353