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ASINEX-ZINC04093303

 MMsINC code: MMs00302877
Type: Neutral
Formula: C21H28N6OS
SMILES:   s1cccc1C(N1CCN(CC1)c1cc(ccc1C)C)c1nnnn1CCOC
InChI:   InChI=1/C21H28N6OS/c1-16-6-7-17(2)18(15-16)25-8-10-26(11-9-25)20(19-5-4-14-29-19)21-22-23-24-27(21)12-13-28-3/h4-7,14-15,20H,8-13H2,1-3H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -3.15493  SlogP: 3.27134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13418  Sterimol/B1: 3.79294  Sterimol/B2: 5.53777  Sterimol/B3: 6.09459
  Sterimol/B4: 7.50125  Sterimol/L: 15.7253 
 
 Surface and Volume Properties
  Accessible surface: 690.301  Positive charged surface: 434.525  Negative charged surface: 222.854  Volume: 399.375
  Hydrophobic surface: 636.499  Hydrophilic surface: 53.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00302878
ASINEX-ZINC04093303