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CHEMDIV-ZINC05137184

 MMsINC code: MMs00991197
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCc1ccc(OC(C)C)cc1
InChI:   InChI=1/C23H27N3O2S/c1-16(2)28-19-9-6-17(7-10-19)15-24-22(27)18-8-11-20-21(14-18)29-23(25-20)26-12-4-3-5-13-26/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -5.97212  SlogP: 5.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255803  Sterimol/B1: 2.35192  Sterimol/B2: 4.23206  Sterimol/B3: 5.31875
  Sterimol/B4: 6.09563  Sterimol/L: 22.647 
 
 Surface and Volume Properties
  Accessible surface: 733.442  Positive charged surface: 484.606  Negative charged surface: 248.836  Volume: 400.25
  Hydrophobic surface: 607.107  Hydrophilic surface: 126.335
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.