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IBS-ZINC05207650

 MMsINC code: MMs01930600
Type: Neutral
Formula: C21H27N6+
SMILES:   [NH+]1(Cc2c(c3c([nH]nc3N)nc2Nc2ccccc2)CC1)C1CCCCC1
InChI:   InChI=1/C21H26N6/c22-19-18-16-11-12-27(15-9-5-2-6-10-15)13-17(16)20(24-21(18)26-25-19)23-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H4,22,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.489 g/mol  logS: -5.11231  SlogP: 2.82377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781773  Sterimol/B1: 2.84581  Sterimol/B2: 2.97476  Sterimol/B3: 4.04679
  Sterimol/B4: 11.4151  Sterimol/L: 15.0793 
 
 Surface and Volume Properties
  Accessible surface: 630.454  Positive charged surface: 457.029  Negative charged surface: 168.216  Volume: 366.875
  Hydrophobic surface: 467.959  Hydrophilic surface: 162.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01930601
IBS-ZINC05207650