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ASINEX-ZINC04858894

 MMsINC code: MMs00386226
Type: Ionized
Formula: C24H29N4OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)N1CCN(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C24H28N4OS/c29-23(28-16-14-27(15-17-28)20-6-2-1-3-7-20)18-26-12-10-19(11-13-26)24-25-21-8-4-5-9-22(21)30-24/h1-9,19H,10-18H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -4.17445  SlogP: 2.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230354  Sterimol/B1: 3.39567  Sterimol/B2: 3.72128  Sterimol/B3: 3.96196
  Sterimol/B4: 4.39059  Sterimol/L: 24.645 
 
 Surface and Volume Properties
  Accessible surface: 733.942  Positive charged surface: 504.128  Negative charged surface: 229.814  Volume: 420.625
  Hydrophobic surface: 655.129  Hydrophilic surface: 78.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00386225
ASINEX-ZINC04858894