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IBS-ZINC02430228

 MMsINC code: MMs01861500
Type: Ionized
Formula: C22H27ClN7O+
SMILES:   Clc1cc(Nc2nc(nc(n2)N)C[NH+]2CCN(CC2)c2ccccc2OC)ccc1C
InChI:   InChI=1/C22H26ClN7O/c1-15-7-8-16(13-17(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)18-5-3-4-6-19(18)31-2/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.959 g/mol  logS: -5.48949  SlogP: 2.33932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058993  Sterimol/B1: 3.35685  Sterimol/B2: 3.82675  Sterimol/B3: 4.18401
  Sterimol/B4: 7.77693  Sterimol/L: 20.7891 
 
 Surface and Volume Properties
  Accessible surface: 749.65  Positive charged surface: 522.503  Negative charged surface: 227.147  Volume: 424.5
  Hydrophobic surface: 588.8  Hydrophilic surface: 160.85
 
 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:


MMs01861499
IBS-ZINC02430228