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ASINEX-ZINC04849311

 MMsINC code: MMs00379702
Type: Neutral
Formula: C24H27N3O2S
SMILES:   S(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc2c(cc1CC)cccc2C
InChI:   InChI=1/C24H27N3O2S/c1-3-18-15-19-6-4-5-17(2)23(19)26-24(18)30-16-22(28)25-20-7-9-21(10-8-20)27-11-13-29-14-12-27/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=174.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -6.35756  SlogP: 4.67299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239998  Sterimol/B1: 2.21421  Sterimol/B2: 2.55722  Sterimol/B3: 4.70442
  Sterimol/B4: 9.43494  Sterimol/L: 21.3952 
 
 Surface and Volume Properties
  Accessible surface: 720.501  Positive charged surface: 487.041  Negative charged surface: 228.095  Volume: 409.375
  Hydrophobic surface: 593.539  Hydrophilic surface: 126.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.