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PUBCHEM-ZINC05807721

 MMsINC code: MMs03393865
Type: Ionized
Formula: C19H26Cl2N7+
SMILES:   Clc1cc(N\C(=N/c2nc(cc(n2)NCC2CC[NH+](C2)CC)C)\N)cc(Cl)c1
InChI:   InChI=1/C19H25Cl2N7/c1-3-28-5-4-13(11-28)10-23-17-6-12(2)24-19(26-17)27-18(22)25-16-8-14(20)7-15(21)9-16/h6-9,13H,3-5,10-11H2,1-2H3,(H4,22,23,24,25,26,27)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.73847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.372 g/mol  logS: -5.47475  SlogP: 2.48672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200773  Sterimol/B1: 3.14403  Sterimol/B2: 3.99323  Sterimol/B3: 4.61182
  Sterimol/B4: 5.38657  Sterimol/L: 22.5416 
 
 Surface and Volume Properties
  Accessible surface: 727.814  Positive charged surface: 456.888  Negative charged surface: 270.926  Volume: 395.75
  Hydrophobic surface: 546.218  Hydrophilic surface: 181.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03393864
PUBCHEM-ZINC05807721