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ASINEX-ZINC05002385

 MMsINC code: MMs00431730
Type: Ionized
Formula: C22H29N4O2S+
SMILES:   s1cc(nc1NC(=O)C[NH+]1CCCCC1)-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)/p+1

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Potential Energy
Epot(MMFF94)=60.4157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -4.77204  SlogP: 2.36247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236862  Sterimol/B1: 2.17111  Sterimol/B2: 3.42657  Sterimol/B3: 4.97083
  Sterimol/B4: 5.53834  Sterimol/L: 23.6093 
 
 Surface and Volume Properties
  Accessible surface: 726.964  Positive charged surface: 508.796  Negative charged surface: 218.168  Volume: 404.5
  Hydrophobic surface: 583.559  Hydrophilic surface: 143.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00431729
ASINEX-ZINC05002385