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ASINEX-ZINC00882937

 MMsINC code: MMs00206765
Type: Neutral
Formula: C23H24N4OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C23H24N4OS/c1-23(2)14-17-9-3-5-11-18(17)21-24-25-22(27(21)23)29-15-20(28)26-13-7-10-16-8-4-6-12-19(16)26/h3-6,8-9,11-12H,7,10,13-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -7.30056  SlogP: 4.61924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228728  Sterimol/B1: 1.9919  Sterimol/B2: 3.42957  Sterimol/B3: 4.76516
  Sterimol/B4: 6.47417  Sterimol/L: 20.0521 
 
 Surface and Volume Properties
  Accessible surface: 659.217  Positive charged surface: 400.532  Negative charged surface: 258.685  Volume: 385.75
  Hydrophobic surface: 546.181  Hydrophilic surface: 113.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.