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ENAMINE-ZINC05071864

 MMsINC code: MMs01583112
Type: Neutral
Formula: C24H18N4O2
SMILES:   O1c2c(OCC1c1[nH]nc(c1-c1[nH]c3c(n1)cccc3)-c1ccccc1)cccc2
InChI:   InChI=1/C24H18N4O2/c1-2-8-15(9-3-1)22-21(24-25-16-10-4-5-11-17(16)26-24)23(28-27-22)20-14-29-18-12-6-7-13-19(18)30-20/h1-13,20H,14H2,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.434 g/mol  logS: -7.49188  SlogP: 5.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476039  Sterimol/B1: 3.02547  Sterimol/B2: 3.32901  Sterimol/B3: 3.52266
  Sterimol/B4: 9.62212  Sterimol/L: 17.5907 
 
 Surface and Volume Properties
  Accessible surface: 652.091  Positive charged surface: 374.453  Negative charged surface: 277.638  Volume: 368.875
  Hydrophobic surface: 565.581  Hydrophilic surface: 86.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.