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CHEMBRIDGE-ZINC01179440

MMsINC code: MMs00681623

Type: Neutral
Formula: C23H31N3O2S
SMILES:   s1cccc1CN1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C23H31N3O2S/c1-2-28-22-8-4-3-7-21(22)25-13-15-26(16-14-25)23(27)19-9-11-24(12-10-19)18-20-6-5-17-29-20/h3-8,17,19H,2,9-16,18H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.586 g/mol  logS: -3.68662  SlogP: 3.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592423  Sterimol/B1: 2.15092  Sterimol/B2: 4.15683  Sterimol/B3: 4.23141
  Sterimol/B4: 8.66785  Sterimol/L: 19.5501 
 
 Surface and Volume Properties
  Accessible surface: 725.407  Positive charged surface: 508.261  Negative charged surface: 217.147  Volume: 411
  Hydrophobic surface: 659.188  Hydrophilic surface: 66.219
 
 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: 1

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Ions/Tautomers related molecules


MMs00681624
CHEMBRIDGE-ZINC01179440