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ASINEX-ZINC05002391

 MMsINC code: MMs00431742
Type: Ionized
Formula: C22H27N4O2S+
SMILES:   s1cc(nc1NC(=O)C[NH+]1CCCCC1)-c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C22H26N4O2S/c27-20(13-25-9-2-1-3-10-25)24-22-23-18(14-29-22)16-6-7-19-17(12-16)8-11-26(19)21(28)15-4-5-15/h6-7,12,14-15H,1-5,8-11,13H2,(H,23,24,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.55 g/mol  logS: -4.67  SlogP: 2.11647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021645  Sterimol/B1: 2.94049  Sterimol/B2: 3.42378  Sterimol/B3: 4.43581
  Sterimol/B4: 6.09035  Sterimol/L: 23.6222 
 
 Surface and Volume Properties
  Accessible surface: 715.525  Positive charged surface: 496.297  Negative charged surface: 219.228  Volume: 401.125
  Hydrophobic surface: 569.94  Hydrophilic surface: 145.585
 
 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:


MMs00431741
ASINEX-ZINC05002391