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ASINEX-ZINC01350941

 MMsINC code: MMs00242911
Type: Neutral
Formula: C16H19N3OS
SMILES:   s1ccnc1N1CCC(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C16H19N3OS/c20-15(18-12-13-4-2-1-3-5-13)14-6-9-19(10-7-14)16-17-8-11-21-16/h1-5,8,11,14H,6-7,9-10,12H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -3.03299  SlogP: 2.9423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499464  Sterimol/B1: 2.74254  Sterimol/B2: 3.2357  Sterimol/B3: 4.01097
  Sterimol/B4: 5.86458  Sterimol/L: 17.8404 
 
 Surface and Volume Properties
  Accessible surface: 557.468  Positive charged surface: 363.657  Negative charged surface: 193.812  Volume: 292.375
  Hydrophobic surface: 486.109  Hydrophilic surface: 71.359
 
 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.