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PUBCHEM-ZINC05680032

 MMsINC code: MMs03345480
Type: Neutral
Formula: C20H24N4
SMILES:   n1c(nc2c(cccc2)c1NCCc1ccccc1)CCN(C)C
InChI:   InChI=1/C20H24N4/c1-24(2)15-13-19-22-18-11-7-6-10-17(18)20(23-19)21-14-12-16-8-4-3-5-9-16/h3-11H,12-15H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -3.83625  SlogP: 3.38844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786068  Sterimol/B1: 2.50898  Sterimol/B2: 2.65798  Sterimol/B3: 4.62734
  Sterimol/B4: 11.6148  Sterimol/L: 14.8142 
 
 Surface and Volume Properties
  Accessible surface: 636.872  Positive charged surface: 449.76  Negative charged surface: 181.542  Volume: 338.875
  Hydrophobic surface: 590.748  Hydrophilic surface: 46.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03345481
PUBCHEM-ZINC05680032