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ASINEX-ZINC04124558

 MMsINC code: MMs00305719
Type: Neutral
Formula: C22H22N4S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H22N4S/c1-4-15-7-12-19-18(14-15)21(16-8-10-17(11-9-16)26(2)3)24-25-22(23-19)20-6-5-13-27-20/h5-14H,4H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.512 g/mol  logS: -6.6012  SlogP: 4.81037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762542  Sterimol/B1: 2.24138  Sterimol/B2: 3.59842  Sterimol/B3: 3.72189
  Sterimol/B4: 10.0644  Sterimol/L: 16.785 
 
 Surface and Volume Properties
  Accessible surface: 652.866  Positive charged surface: 408.506  Negative charged surface: 244.36  Volume: 370.5
  Hydrophobic surface: 584.074  Hydrophilic surface: 68.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.