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ASINEX-ZINC04873342

 MMsINC code: MMs00391162
Type: Neutral
Formula: C22H28N6O
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)CC)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H28N6O/c1-3-26-13-15-27(16-14-26)21(19-9-11-20(29-2)12-10-19)22-23-24-25-28(22)17-18-7-5-4-6-8-18/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)=118.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -2.89286  SlogP: 2.8188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134391  Sterimol/B1: 2.53872  Sterimol/B2: 3.00409  Sterimol/B3: 5.74545
  Sterimol/B4: 11.4324  Sterimol/L: 16.9369 
 
 Surface and Volume Properties
  Accessible surface: 655.637  Positive charged surface: 441.772  Negative charged surface: 181.203  Volume: 395.125
  Hydrophobic surface: 579.963  Hydrophilic surface: 75.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00391163
ASINEX-ZINC04873342