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ASINEX-ZINC00882888

 MMsINC code: MMs00206740
Type: Neutral
Formula: C22H25N5OS
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1n2c(nn1)-c1c(CC2(C)C)cccc1
InChI:   InChI=1/C22H25N5OS/c1-22(2)13-15-7-5-6-8-18(15)20-24-25-21(27(20)22)29-14-19(28)23-16-9-11-17(12-10-16)26(3)4/h5-12H,13-14H2,1-4H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=125.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -6.94832  SlogP: 4.34457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190234  Sterimol/B1: 2.06408  Sterimol/B2: 2.7384  Sterimol/B3: 4.73264
  Sterimol/B4: 6.25287  Sterimol/L: 22.6414 
 
 Surface and Volume Properties
  Accessible surface: 688.138  Positive charged surface: 457.324  Negative charged surface: 230.814  Volume: 390.125
  Hydrophobic surface: 553.437  Hydrophilic surface: 134.701
 
 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: no related molecules available.