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ASINEX-ZINC00629954

 MMsINC code: MMs00143340
Type: Neutral
Formula: C26H21NO2
SMILES:   O=C1N(C(=O)C2C3c4c(C(c5c3cccc5)C12C)cccc4)c1cc(ccc1)C
InChI:   InChI=1/C26H21NO2/c1-15-8-7-9-16(14-15)27-24(28)23-21-17-10-3-5-12-19(17)22(26(23,2)25(27)29)20-13-6-4-11-18(20)21/h3-14,21-23H,1-2H3/t21-,22+,23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -5.85844  SlogP: 4.78172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189339  Sterimol/B1: 2.51301  Sterimol/B2: 3.78634  Sterimol/B3: 5.99902
  Sterimol/B4: 6.68767  Sterimol/L: 15.6899 
 
 Surface and Volume Properties
  Accessible surface: 612.273  Positive charged surface: 336.655  Negative charged surface: 275.618  Volume: 364.25
  Hydrophobic surface: 544.225  Hydrophilic surface: 68.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.