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ASINEX-ZINC01342889

 MMsINC code: MMs00240628
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C19H25N3OS/c1-13(2)18-20-16-9-5-4-8-15(16)19(21-18)24-12-17(23)22-10-6-7-14(3)11-22/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -4.88541  SlogP: 4.1038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042864  Sterimol/B1: 3.32179  Sterimol/B2: 3.91036  Sterimol/B3: 4.50599
  Sterimol/B4: 7.00275  Sterimol/L: 17.3412 
 
 Surface and Volume Properties
  Accessible surface: 613.366  Positive charged surface: 408.567  Negative charged surface: 199.105  Volume: 344.5
  Hydrophobic surface: 465.369  Hydrophilic surface: 147.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.