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ASINEX-ZINC04847747

MMsINC code: MMs00377870

Type: Neutral
Formula: C22H26N5+
SMILES:   [NH+]1(CCc2c(C1)cccc2)C(c1ccccc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C22H25N5/c1-2-9-18(10-3-1)21(22-23-24-25-27(22)20-12-6-7-13-20)26-15-14-17-8-4-5-11-19(17)16-26/h1-5,8-11,20-21H,6-7,12-16H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.485 g/mol  logS: -3.58394  SlogP: 2.97617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860115  Sterimol/B1: 2.47343  Sterimol/B2: 3.72669  Sterimol/B3: 4.29316
  Sterimol/B4: 9.01976  Sterimol/L: 16.7157 
 
 Surface and Volume Properties
  Accessible surface: 623.643  Positive charged surface: 393.898  Negative charged surface: 195.586  Volume: 370.25
  Hydrophobic surface: 590.23  Hydrophilic surface: 33.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00377871
ASINEX-ZINC04847747