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PUBCHEM-ZINC06823774

 MMsINC code: MMs03868306
Type: Ionized
Formula: C20H26N5OS+
SMILES:   s1c2nc(nc(NCCc3ncccc3)c2c(C)c1C)C[NH+]1CCOCC1
InChI:   InChI=1/C20H25N5OS/c1-14-15(2)27-20-18(14)19(22-8-6-16-5-3-4-7-21-16)23-17(24-20)13-25-9-11-26-12-10-25/h3-5,7H,6,8-13H2,1-2H3,(H,22,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -3.82876  SlogP: 2.03921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111935  Sterimol/B1: 2.28448  Sterimol/B2: 3.7461  Sterimol/B3: 4.30636
  Sterimol/B4: 10.1273  Sterimol/L: 16.9796 
 
 Surface and Volume Properties
  Accessible surface: 681.411  Positive charged surface: 487.646  Negative charged surface: 188.654  Volume: 377.75
  Hydrophobic surface: 597.246  Hydrophilic surface: 84.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03868305
PUBCHEM-ZINC06823774