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CHEMSTAR-ZINC04083356

 MMsINC code: MMs01100795
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(N\N=C\c1c2c(n(c1)CCOc1ccc(cc1)C(C)(C)C)cccc2)N
InChI:   InChI=1/C22H26N4OS/c1-22(2,3)17-8-10-18(11-9-17)27-13-12-26-15-16(14-24-25-21(23)28)19-6-4-5-7-20(19)26/h4-11,14-15H,12-13H2,1-3H3,(H3,23,25,28)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.61917  SlogP: 4.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758585  Sterimol/B1: 2.99406  Sterimol/B2: 4.90271  Sterimol/B3: 5.58049
  Sterimol/B4: 6.20228  Sterimol/L: 21.1808 
 
 Surface and Volume Properties
  Accessible surface: 716.694  Positive charged surface: 414.623  Negative charged surface: 296.118  Volume: 395
  Hydrophobic surface: 462.676  Hydrophilic surface: 254.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.