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CHEMDIV-ZINC06738589

 MMsINC code: MMs01006888
Type: Ionized
Formula: C22H28FN4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCCC[NH+]1CC(CCC1)C)-c1ccccc1F)C
InChI:   InChI=1/C22H27FN4OS/c1-15-7-5-11-27(14-15)12-6-10-24-21(28)19-13-17-20(25-26(2)22(17)29-19)16-8-3-4-9-18(16)23/h3-4,8-9,13,15H,5-7,10-12,14H2,1-2H3,(H,24,28)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.557 g/mol  logS: -6.00026  SlogP: 3.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248016  Sterimol/B1: 2.4605  Sterimol/B2: 3.7644  Sterimol/B3: 4.79146
  Sterimol/B4: 6.65869  Sterimol/L: 22.5387 
 
 Surface and Volume Properties
  Accessible surface: 735.332  Positive charged surface: 503.15  Negative charged surface: 227.434  Volume: 403.375
  Hydrophobic surface: 634.144  Hydrophilic surface: 101.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01006887
CHEMDIV-ZINC06738589