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CHEMBRIDGE-ZINC04757666

 MMsINC code: MMs00785760
Type: Neutral
Formula: C23H26N4OS
SMILES:   s1c(CC)c(nc1NC(=O)CN1CCN(CC1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-2-20-22(18-9-5-3-6-10-18)25-23(29-20)24-21(28)17-26-13-15-27(16-14-26)19-11-7-4-8-12-19/h3-12H,2,13-17H2,1H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=179.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -5.73716  SlogP: 4.13317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444404  Sterimol/B1: 2.25149  Sterimol/B2: 4.21129  Sterimol/B3: 4.91663
  Sterimol/B4: 7.14204  Sterimol/L: 19.4213 
 
 Surface and Volume Properties
  Accessible surface: 703.486  Positive charged surface: 462.83  Negative charged surface: 240.656  Volume: 396.375
  Hydrophobic surface: 614.554  Hydrophilic surface: 88.932
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00785761
CHEMBRIDGE-ZINC04757666