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ASINEX-ZINC00882788

 MMsINC code: MMs00206679
Type: Neutral
Formula: C22H30N4OS
SMILES:   S(CC(=O)N1CCCCC1)c1nnc(n1C1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C22H30N4OS/c27-21(25-14-8-3-9-15-25)17-28-22-24-23-20(16-18-10-4-1-5-11-18)26(22)19-12-6-2-7-13-19/h1,4-5,10-11,19H,2-3,6-9,12-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.42715  SlogP: 4.57417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843492  Sterimol/B1: 2.35552  Sterimol/B2: 3.34067  Sterimol/B3: 5.78176
  Sterimol/B4: 9.51188  Sterimol/L: 16.7272 
 
 Surface and Volume Properties
  Accessible surface: 678.329  Positive charged surface: 468.149  Negative charged surface: 210.18  Volume: 396.375
  Hydrophobic surface: 594.018  Hydrophilic surface: 84.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.