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ASINEX-ZINC01354789

 MMsINC code: MMs00243888
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCCC2)cc1)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C23H22N4O2S/c1-29-20-9-4-16-12-17(14-24)23(26-21(16)13-20)30-15-22(28)25-18-5-7-19(8-6-18)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11,15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -6.18361  SlogP: 4.44608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130698  Sterimol/B1: 2.56366  Sterimol/B2: 3.10012  Sterimol/B3: 3.64766
  Sterimol/B4: 10.4486  Sterimol/L: 21.4341 
 
 Surface and Volume Properties
  Accessible surface: 714.059  Positive charged surface: 465.801  Negative charged surface: 242.723  Volume: 393.625
  Hydrophobic surface: 528.763  Hydrophilic surface: 185.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.