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CHEMDIV-ZINC03645050

 MMsINC code: MMs00913367
Type: Neutral
Formula: C21H26N6+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2cc(ccc2n1)C)C)CCc1ccccc1
InChI:   InChI=1/C21H24N6/c1-15-8-9-19-18(12-15)16(2)24-21(25-19)26-20-22-13-27(14-23-20)11-10-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H2,22,23,24,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-106.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.481 g/mol  logS: -4.89987  SlogP: -0.25909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286217  Sterimol/B1: 2.39673  Sterimol/B2: 3.50835  Sterimol/B3: 3.56947
  Sterimol/B4: 8.25354  Sterimol/L: 20.2434 
 
 Surface and Volume Properties
  Accessible surface: 672.466  Positive charged surface: 464.752  Negative charged surface: 202.435  Volume: 368.875
  Hydrophobic surface: 550.165  Hydrophilic surface: 122.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs00913368
CHEMDIV-ZINC03645050