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ASINEX-ZINC01344031

 MMsINC code: MMs00241099
Type: Neutral
Formula: C22H25BrN6O
SMILES:   Brc1ccc(cc1)C(=O)NC1CCN(CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C22H25BrN6O/c1-16-2-4-17(5-3-16)14-29-21(25-26-27-29)15-28-12-10-20(11-13-28)24-22(30)18-6-8-19(23)9-7-18/h2-9,20H,10-15H2,1H3,(H,24,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.387 g/mol  logS: -4.7578  SlogP: 3.71952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675423  Sterimol/B1: 2.6225  Sterimol/B2: 3.05291  Sterimol/B3: 6.00126
  Sterimol/B4: 6.62087  Sterimol/L: 22.6784 
 
 Surface and Volume Properties
  Accessible surface: 725.583  Positive charged surface: 368.784  Negative charged surface: 321.858  Volume: 413.125
  Hydrophobic surface: 634.582  Hydrophilic surface: 91.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00241100
ASINEX-ZINC01344031