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ASINEX-ZINC01358613

MMsINC code: MMs00245256

Type: Neutral
Formula: C20H20N2OS
SMILES:   s1c2c(nc1C1CCN(CC1)C(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H20N2OS/c1-14-6-8-16(9-7-14)20(23)22-12-10-15(11-13-22)19-21-17-4-2-3-5-18(17)24-19/h2-9,15H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -4.67218  SlogP: 4.62452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721433  Sterimol/B1: 2.49081  Sterimol/B2: 3.30773  Sterimol/B3: 4.29671
  Sterimol/B4: 6.98379  Sterimol/L: 18.4539 
 
 Surface and Volume Properties
  Accessible surface: 595.899  Positive charged surface: 356.27  Negative charged surface: 239.63  Volume: 326.125
  Hydrophobic surface: 539.604  Hydrophilic surface: 56.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.