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ASINEX-ZINC04847806

 MMsINC code: MMs00377989
Type: Ionized
Formula: C22H26N5O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1C1CCCC1
InChI:   InChI=1/C22H25N5O/c28-20-11-9-17(10-12-20)21(22-23-24-25-27(22)19-7-3-4-8-19)26-14-13-16-5-1-2-6-18(16)15-26/h1-2,5-6,9-12,19,21,28H,3-4,7-8,13-15H2/p+1/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -3.22199  SlogP: 2.68177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935667  Sterimol/B1: 3.41113  Sterimol/B2: 4.08318  Sterimol/B3: 4.6187
  Sterimol/B4: 7.86273  Sterimol/L: 16.9996 
 
 Surface and Volume Properties
  Accessible surface: 630.573  Positive charged surface: 403.021  Negative charged surface: 194.414  Volume: 375.5
  Hydrophobic surface: 550.939  Hydrophilic surface: 79.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00377988
ASINEX-ZINC04847806