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ASINEX-ZINC01326407

 MMsINC code: MMs00235409
Type: Neutral
Formula: C19H25N3OS
SMILES:   s1c2c(nc1C1CCN(CC1)C(=O)NC1CCCCC1)cccc2
InChI:   InChI=1/C19H25N3OS/c23-19(20-15-6-2-1-3-7-15)22-12-10-14(11-13-22)18-21-16-8-4-5-9-17(16)24-18/h4-5,8-9,14-15H,1-3,6-7,10-13H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -3.74272  SlogP: 4.518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410262  Sterimol/B1: 3.14535  Sterimol/B2: 3.63011  Sterimol/B3: 3.87542
  Sterimol/B4: 5.20239  Sterimol/L: 19.7238 
 
 Surface and Volume Properties
  Accessible surface: 619.708  Positive charged surface: 428.6  Negative charged surface: 191.108  Volume: 334.125
  Hydrophobic surface: 565.616  Hydrophilic surface: 54.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.