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IBS-ZINC02197309

 MMsINC code: MMs01799274
Type: Ionized
Formula: C22H28N7O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)Cc2nc(nc(n2)N)Nc2cc(ccc2)C)cc1
InChI:   InChI=1/C22H27N7O/c1-16-4-3-5-17(14-16)24-22-26-20(25-21(23)27-22)15-28-10-12-29(13-11-28)18-6-8-19(30-2)9-7-18/h3-9,14H,10-13,15H2,1-2H3,(H3,23,24,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.514 g/mol  logS: -5.06865  SlogP: 1.68592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409327  Sterimol/B1: 2.80486  Sterimol/B2: 3.53305  Sterimol/B3: 5.22034
  Sterimol/B4: 6.5296  Sterimol/L: 23.8811 
 
 Surface and Volume Properties
  Accessible surface: 741.858  Positive charged surface: 555.243  Negative charged surface: 186.615  Volume: 409.25
  Hydrophobic surface: 566.218  Hydrophilic surface: 175.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01799273
IBS-ZINC02197309