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ASINEX-ZINC04215695

 MMsINC code: MMs00318276
Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1cccc1CN(C(C(=O)NC(C)(C)C)C)C(=O)CCN1CCc2c1cccc2
InChI:   InChI=1/C23H31N3O2S/c1-17(22(28)24-23(2,3)4)26(16-19-9-7-15-29-19)21(27)12-14-25-13-11-18-8-5-6-10-20(18)25/h5-10,15,17H,11-14,16H2,1-4H3,(H,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -4.50064  SlogP: 4.09907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585691  Sterimol/B1: 2.21064  Sterimol/B2: 4.83504  Sterimol/B3: 5.54904
  Sterimol/B4: 6.95903  Sterimol/L: 17.8809 
 
 Surface and Volume Properties
  Accessible surface: 671.322  Positive charged surface: 424.217  Negative charged surface: 247.104  Volume: 413.25
  Hydrophobic surface: 537.469  Hydrophilic surface: 133.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.