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PUBCHEM-ZINC01849301

 MMsINC code: MMs02825175
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C1N(C(CC(C)C)c2[nH]c3c(n2)cccc3)C(=Nc2c1cccc2)c1ccccc1
InChI:   InChI=1/C26H24N4O/c1-17(2)16-23(24-27-21-14-8-9-15-22(21)28-24)30-25(18-10-4-3-5-11-18)29-20-13-7-6-12-19(20)26(30)31/h3-15,17,23H,16H2,1-2H3,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -7.4322  SlogP: 5.9799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404038  Sterimol/B1: 1.969  Sterimol/B2: 4.6301  Sterimol/B3: 8.66116
  Sterimol/B4: 8.82755  Sterimol/L: 14.1148 
 
 Surface and Volume Properties
  Accessible surface: 659.333  Positive charged surface: 383.534  Negative charged surface: 275.799  Volume: 404.75
  Hydrophobic surface: 582.862  Hydrophilic surface: 76.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.