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CHEMDIV-ZINC06806246

 MMsINC code: MMs01033542
Type: Neutral
Formula: C23H24N4OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N4OS/c28-22(24-11-10-17-15-25-19-7-3-2-6-18(17)19)16-8-9-20-21(14-16)29-23(26-20)27-12-4-1-5-13-27/h2-3,6-9,14-15,25H,1,4-5,10-13H2,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.538 g/mol  logS: -5.61869  SlogP: 4.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309708  Sterimol/B1: 2.55242  Sterimol/B2: 3.66192  Sterimol/B3: 4.3252
  Sterimol/B4: 6.71582  Sterimol/L: 23.1553 
 
 Surface and Volume Properties
  Accessible surface: 703.746  Positive charged surface: 449.255  Negative charged surface: 249.771  Volume: 388.75
  Hydrophobic surface: 582.182  Hydrophilic surface: 121.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.