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ASINEX-ZINC03897527

 MMsINC code: MMs00292539
Type: Neutral
Formula: C20H25N6+
SMILES:   [nH+]1c2cc(N)ccc2[nH]c1CCCCCCc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C20H24N6/c21-13-7-9-15-17(11-13)25-19(23-15)5-3-1-2-4-6-20-24-16-10-8-14(22)12-18(16)26-20/h7-12H,1-6,21-22H2,(H,23,25)(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.462 g/mol  logS: -4.60367  SlogP: 3.36824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254182  Sterimol/B1: 3.34234  Sterimol/B2: 3.36522  Sterimol/B3: 3.73092
  Sterimol/B4: 4.39428  Sterimol/L: 23.4207 
 
 Surface and Volume Properties
  Accessible surface: 690.522  Positive charged surface: 515.256  Negative charged surface: 175.266  Volume: 353.25
  Hydrophobic surface: 452.075  Hydrophilic surface: 238.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00292540
ASINEX-ZINC03897527