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PUBCHEM-ZINC05499465

 MMsINC code: MMs03287823
Type: Neutral
Formula: C24H28N4
SMILES:   n1c2c(CCCC2)c(N\N=C\c2ccc(N(CC)CC)cc2)c2c1cccc2
InChI:   InChI=1/C24H28N4/c1-3-28(4-2)19-15-13-18(14-16-19)17-25-27-24-20-9-5-7-11-22(20)26-23-12-8-6-10-21(23)24/h5,7,9,11,13-17H,3-4,6,8,10,12H2,1-2H3,(H,26,27)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.516 g/mol  logS: -5.26609  SlogP: 5.40574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366436  Sterimol/B1: 3.2617  Sterimol/B2: 3.46665  Sterimol/B3: 3.74668
  Sterimol/B4: 8.08083  Sterimol/L: 18.4788 
 
 Surface and Volume Properties
  Accessible surface: 678.193  Positive charged surface: 465.928  Negative charged surface: 206.99  Volume: 392.75
  Hydrophobic surface: 569.763  Hydrophilic surface: 108.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.