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ASINEX-ZINC04953886

 MMsINC code: MMs00412434
Type: Neutral
Formula: C21H25N5S
SMILES:   s1c2CCC(Cc2c2c1ncnc2N\N=C/c1ncccc1)C(CC)(C)C
InChI:   InChI=1/C21H25N5S/c1-4-21(2,3)14-8-9-17-16(11-14)18-19(23-13-24-20(18)27-17)26-25-12-15-7-5-6-10-22-15/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H,23,24,26)/b25-12-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.532 g/mol  logS: -7.04565  SlogP: 5.07334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137403  Sterimol/B1: 3.01743  Sterimol/B2: 4.41165  Sterimol/B3: 5.6602
  Sterimol/B4: 7.38804  Sterimol/L: 15.07 
 
 Surface and Volume Properties
  Accessible surface: 575.96  Positive charged surface: 382.555  Negative charged surface: 188.119  Volume: 369.625
  Hydrophobic surface: 411.622  Hydrophilic surface: 164.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.