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ASINEX-ZINC04856279

 MMsINC code: MMs00385033
Type: Neutral
Formula: C22H28N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CC)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C22H28N6O/c1-3-21(22-23-24-25-28(22)17-18-7-5-4-6-8-18)27-15-13-26(14-16-27)19-9-11-20(29-2)12-10-19/h4-12,21H,3,13-17H2,1-2H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -3.15059  SlogP: 3.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104475  Sterimol/B1: 2.15774  Sterimol/B2: 2.53508  Sterimol/B3: 7.0524
  Sterimol/B4: 9.87683  Sterimol/L: 17.4083 
 
 Surface and Volume Properties
  Accessible surface: 655.36  Positive charged surface: 426.296  Negative charged surface: 195.97  Volume: 389
  Hydrophobic surface: 572.104  Hydrophilic surface: 83.256
 
 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


MMs00385034
ASINEX-ZINC04856279