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ASINEX-ZINC04247193

 MMsINC code: MMs00321559
Type: Tautomer
Formula: C21H30N6+4
SMILES:   [nH+]1c2cc(ccc2[nH]c1CCC[NH3+])Cc1cc2[nH]c([nH+]c2cc1)CCC[NH
3+]
InChI:   InChI=1/C21H26N6/c22-9-1-3-20-24-16-7-5-14(12-18(16)26-20)11-15-6-8-17-19(13-15)27-21(25-17)4-2-10-23/h5-8,12-13H,1-4,9-11,22-23H2,(H,24,26)(H,25,27)/p+4

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.513 g/mol  logS: -3.76306  SlogP: 0.21711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517863  Sterimol/B1: 3.0466  Sterimol/B2: 3.1373  Sterimol/B3: 6.02278
  Sterimol/B4: 6.80358  Sterimol/L: 23.5 
 
 Surface and Volume Properties
  Accessible surface: 726.433  Positive charged surface: 609.407  Negative charged surface: 117.025  Volume: 379.5
  Hydrophobic surface: 423.902  Hydrophilic surface: 302.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00321557
ASINEX-ZINC04247193