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CHEMDIV-ZINC05144913

 MMsINC code: MMs00991863
Type: Neutral
Formula: C22H25N5OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C22H25N5OS/c28-21(26-14-12-25(13-15-26)20-6-2-3-9-23-20)17-7-8-18-19(16-17)29-22(24-18)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -4.31714  SlogP: 3.644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368444  Sterimol/B1: 2.55561  Sterimol/B2: 3.28624  Sterimol/B3: 4.06205
  Sterimol/B4: 8.86434  Sterimol/L: 19.9139 
 
 Surface and Volume Properties
  Accessible surface: 685.793  Positive charged surface: 491.578  Negative charged surface: 194.215  Volume: 386.5
  Hydrophobic surface: 598.954  Hydrophilic surface: 86.839
 
 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: no related molecules available.