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PEAKDALE-ZINC01738595

MMsINC code: MMs02614461

Type: Neutral
Formula: C21H21N6+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ccncc1)-c1ccccc1
InChI:   InChI=1/C21H20N6/c1-2-5-18(6-3-1)21-25-19(17-7-10-22-11-8-17)15-20(26-21)24-9-4-13-27-14-12-23-16-27/h1-3,5-8,10-12,14-16H,4,9,13H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.6929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.441 g/mol  logS: -4.68811  SlogP: 3.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277988  Sterimol/B1: 2.64226  Sterimol/B2: 3.17987  Sterimol/B3: 3.71833
  Sterimol/B4: 11.7468  Sterimol/L: 18.2362 
 
 Surface and Volume Properties
  Accessible surface: 680.724  Positive charged surface: 515.098  Negative charged surface: 155.639  Volume: 358.625
  Hydrophobic surface: 496.731  Hydrophilic surface: 183.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02614462
PEAKDALE-ZINC01738595