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ASINEX-ZINC04247193

 MMsINC code: MMs00321560
Type: Ionized
Formula: C21H28N6+2
SMILES:   [NH3+]CCCc1[nH]c2c(n1)cc(cc2)Cc1cc2nc([nH]c2cc1)CCC[NH3+]
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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.497 g/mol  logS: -3.81184  SlogP: 1.37891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295092  Sterimol/B1: 2.8862  Sterimol/B2: 3.75136  Sterimol/B3: 3.85484
  Sterimol/B4: 6.24337  Sterimol/L: 24.4001 
 
 Surface and Volume Properties
  Accessible surface: 713.749  Positive charged surface: 579.102  Negative charged surface: 134.647  Volume: 374.875
  Hydrophobic surface: 467.508  Hydrophilic surface: 246.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00321557
ASINEX-ZINC04247193