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ASINEX-ZINC05002385

 MMsINC code: MMs00431729
Type: Neutral
Formula: C22H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN1CCCCC1)-c1cc2CCN(c2cc1)C(=O)C(C)C
InChI:   InChI=1/C22H28N4O2S/c1-15(2)21(28)26-11-8-17-12-16(6-7-19(17)26)18-14-29-22(23-18)24-20(27)13-25-9-4-3-5-10-25/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=92.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -4.79643  SlogP: 3.77957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167711  Sterimol/B1: 1.9983  Sterimol/B2: 4.15147  Sterimol/B3: 4.72512
  Sterimol/B4: 4.73583  Sterimol/L: 23.4057 
 
 Surface and Volume Properties
  Accessible surface: 713.375  Positive charged surface: 498.563  Negative charged surface: 214.811  Volume: 399.125
  Hydrophobic surface: 593.04  Hydrophilic surface: 120.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00431730
ASINEX-ZINC05002385