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CHEMDIV-ZINC02406394

 MMsINC code: MMs00875160
Type: Neutral
Formula: C22H29N5OS
SMILES:   s1c2c(ncnc2NCCN2CCOCC2)c2c3c(CCCC3)c(nc12)C(C)C
InChI:   InChI=1/C22H29N5OS/c1-14(2)18-16-6-4-3-5-15(16)17-19-20(29-22(17)26-18)21(25-13-24-19)23-7-8-27-9-11-28-12-10-27/h13-14H,3-12H2,1-2H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=94.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.574 g/mol  logS: -5.68682  SlogP: 3.98574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026441  Sterimol/B1: 2.12169  Sterimol/B2: 2.3996  Sterimol/B3: 4.84453
  Sterimol/B4: 8.51465  Sterimol/L: 19.3067 
 
 Surface and Volume Properties
  Accessible surface: 699.053  Positive charged surface: 552.645  Negative charged surface: 140.872  Volume: 396.375
  Hydrophobic surface: 560.023  Hydrophilic surface: 139.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00875161
CHEMDIV-ZINC02406394