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IBS-ZINC01419210

 MMsINC code: MMs01767714
Type: Ionized
Formula: C22H27ClN7O+
SMILES:   Clc1cc(Nc2nc(nc(n2)N)C[NH+]2CCN(CC2)c2ccc(OC)cc2)ccc1C
InChI:   InChI=1/C22H26ClN7O/c1-15-3-4-16(13-19(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)17-5-7-18(31-2)8-6-17/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)=54.5997 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: 0.038379  Sterimol/B1: 2.70341  Sterimol/B2: 3.9099  Sterimol/B3: 5.1836
  Sterimol/B4: 5.50727  Sterimol/L: 24.8523 
 
 Surface and Volume Properties
  Accessible surface: 750.593  Positive charged surface: 525.588  Negative charged surface: 225.004  Volume: 423
  Hydrophobic surface: 581.766  Hydrophilic surface: 168.827
 
 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:


MMs01767713
IBS-ZINC01419210