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ASINEX-ZINC01750921

 MMsINC code: MMs00256310
Type: Neutral
Formula: C18H24N2OS
SMILES:   s1c(cnc1NC(=O)CCCCCC)Cc1ccc(cc1)C
InChI:   InChI=1/C18H24N2OS/c1-3-4-5-6-7-17(21)20-18-19-13-16(22-18)12-15-10-8-14(2)9-11-15/h8-11,13H,3-7,12H2,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -5.75812  SlogP: 4.95119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415388  Sterimol/B1: 3.15235  Sterimol/B2: 3.71016  Sterimol/B3: 4.37476
  Sterimol/B4: 5.5891  Sterimol/L: 21.335 
 
 Surface and Volume Properties
  Accessible surface: 635.994  Positive charged surface: 442.902  Negative charged surface: 193.092  Volume: 326.125
  Hydrophobic surface: 546.111  Hydrophilic surface: 89.883
 
 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.