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ASINEX-ZINC04857078

 MMsINC code: MMs00385769
Type: Neutral
Formula: C21H26N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)Cc2nnnn2CCc2ccccc2)cc1
InChI:   InChI=1/C21H26N6O/c1-28-20-9-7-19(8-10-20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -2.68308  SlogP: 2.77937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623772  Sterimol/B1: 3.06572  Sterimol/B2: 3.25072  Sterimol/B3: 4.79847
  Sterimol/B4: 8.66069  Sterimol/L: 18.2801 
 
 Surface and Volume Properties
  Accessible surface: 669.347  Positive charged surface: 433.894  Negative charged surface: 201.809  Volume: 376
  Hydrophobic surface: 600.918  Hydrophilic surface: 68.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00385770
ASINEX-ZINC04857078