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ASINEX-ZINC04970866

 MMsINC code: MMs00418692
Type: Neutral
Formula: C19H20N2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C19H20N2OS/c22-19(20-10-5-2-6-11-20)17-13-18-16(9-12-23-18)21(17)14-15-7-3-1-4-8-15/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.448 g/mol  logS: -3.90645  SlogP: 4.6436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159417  Sterimol/B1: 2.31726  Sterimol/B2: 3.0064  Sterimol/B3: 5.09386
  Sterimol/B4: 9.70048  Sterimol/L: 12.7326 
 
 Surface and Volume Properties
  Accessible surface: 542.521  Positive charged surface: 318.485  Negative charged surface: 224.036  Volume: 316.375
  Hydrophobic surface: 507.028  Hydrophilic surface: 35.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.