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PUBCHEM-ZINC05680032

 MMsINC code: MMs03345481
Type: Ionized
Formula: C20H25N4+
SMILES:   [NH+](CCc1nc(NCCc2ccccc2)c2c(n1)cccc2)(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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -3.81186  SlogP: 1.97134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723334  Sterimol/B1: 2.69304  Sterimol/B2: 3.07161  Sterimol/B3: 4.60001
  Sterimol/B4: 11.0654  Sterimol/L: 15.2023 
 
 Surface and Volume Properties
  Accessible surface: 652.429  Positive charged surface: 468.855  Negative charged surface: 177.538  Volume: 346
  Hydrophobic surface: 551.629  Hydrophilic surface: 100.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03345480
PUBCHEM-ZINC05680032