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ASINEX-ZINC00852721

 MMsINC code: MMs00193306
Type: Neutral
Formula: C26H19NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O)c1cc(ccc1)C
InChI:   InChI=1/C26H19NO3/c1-15-7-6-8-16(13-15)27-24(29)22-21-17-9-2-4-11-19(17)26(14-28,23(22)25(27)30)20-12-5-3-10-18(20)21/h2-14,21-23H,1H3/t21-,22-,23+,26+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -5.56378  SlogP: 3.74472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166703  Sterimol/B1: 2.34193  Sterimol/B2: 4.57678  Sterimol/B3: 5.25293
  Sterimol/B4: 7.68593  Sterimol/L: 16.3136 
 
 Surface and Volume Properties
  Accessible surface: 587.819  Positive charged surface: 331.315  Negative charged surface: 256.504  Volume: 369
  Hydrophobic surface: 505.095  Hydrophilic surface: 82.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.