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IBS-ZINC03765400

 MMsINC code: MMs01870872
Type: Ionized
Formula: C21H27N8O+
SMILES:   O(C)c1ccc(cc1Nc1nc(nc(n1)N)C[NH+]1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C21H26N8O/c1-15-6-7-17(30-2)16(13-15)24-21-26-18(25-20(22)27-21)14-28-9-11-29(12-10-28)19-5-3-4-8-23-19/h3-8,13H,9-12,14H2,1-2H3,(H3,22,24,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.502 g/mol  logS: -4.12177  SlogP: 1.08092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851338  Sterimol/B1: 2.58386  Sterimol/B2: 4.92268  Sterimol/B3: 6.12784
  Sterimol/B4: 7.162  Sterimol/L: 19.1788 
 
 Surface and Volume Properties
  Accessible surface: 731.938  Positive charged surface: 573.085  Negative charged surface: 158.853  Volume: 399.875
  Hydrophobic surface: 553.586  Hydrophilic surface: 178.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01870871
IBS-ZINC03765400