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PUBCHEM-ZINC05721562

 MMsINC code: MMs03359177
Type: Neutral
Formula: C26H28N4
SMILES:   [nH]1c2c(cccc2)c(C(N2CCN(CC2)Cc2ccccc2)c2ccncc2)c1C
InChI:   InChI=1/C26H28N4/c1-20-25(23-9-5-6-10-24(23)28-20)26(22-11-13-27-14-12-22)30-17-15-29(16-18-30)19-21-7-3-2-4-8-21/h2-14,26,28H,15-19H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -4.18401  SlogP: 5.14042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214461  Sterimol/B1: 2.24786  Sterimol/B2: 5.65355  Sterimol/B3: 6.01912
  Sterimol/B4: 8.19584  Sterimol/L: 15.3682 
 
 Surface and Volume Properties
  Accessible surface: 671.202  Positive charged surface: 467.997  Negative charged surface: 201.987  Volume: 412.125
  Hydrophobic surface: 621.811  Hydrophilic surface: 49.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03359178
PUBCHEM-ZINC05721562