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ASINEX-ZINC04968445

 MMsINC code: MMs00417418
Type: Ionized
Formula: C18H25N4OS+
SMILES:   s1c2c(nc1N1CC[NH+](CC1)CC(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C18H24N4OS/c23-17(19-14-5-1-2-6-14)13-21-9-11-22(12-10-21)18-20-15-7-3-4-8-16(15)24-18/h3-4,7-8,14H,1-2,5-6,9-13H2,(H,19,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -3.74997  SlogP: 1.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352546  Sterimol/B1: 2.53243  Sterimol/B2: 3.37171  Sterimol/B3: 3.9618
  Sterimol/B4: 6.24329  Sterimol/L: 20.1728 
 
 Surface and Volume Properties
  Accessible surface: 627.651  Positive charged surface: 455.455  Negative charged surface: 172.196  Volume: 342
  Hydrophobic surface: 534.591  Hydrophilic surface: 93.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00417417
ASINEX-ZINC04968445