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IBS-ZINC02342563

 MMsINC code: MMs01837801
Type: Ionized
Formula: C22H25ClN7O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2nc(nc(n2)N)Nc2cc3OCCOc3cc2)ccc1
InChI:   InChI=1/C22H24ClN7O2/c23-15-2-1-3-17(12-15)30-8-6-29(7-9-30)14-20-26-21(24)28-22(27-20)25-16-4-5-18-19(13-16)32-11-10-31-18/h1-5,12-13H,6-11,14H2,(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)=60.7647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.942 g/mol  logS: -5.52824  SlogP: 1.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780651  Sterimol/B1: 2.50632  Sterimol/B2: 4.09274  Sterimol/B3: 6.54604
  Sterimol/B4: 7.17977  Sterimol/L: 21.3204 
 
 Surface and Volume Properties
  Accessible surface: 749.407  Positive charged surface: 517.88  Negative charged surface: 231.527  Volume: 417.375
  Hydrophobic surface: 562.933  Hydrophilic surface: 186.474
 
 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: 0
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Parent related molecule:


MMs01837800
IBS-ZINC02342563