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ASINEX-ZINC00828382

 MMsINC code: MMs00184370
Type: Neutral
Formula: C24H22N2O3
SMILES:   O1c2cc(ccc2OC1)C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C
InChI:   InChI=1/C24H22N2O3/c1-16-13-20(25-18-7-3-2-4-8-18)19-9-5-6-10-21(19)26(16)24(27)17-11-12-22-23(14-17)29-15-28-22/h2-12,14,16,20,25H,13,15H2,1H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -5.44616  SlogP: 5.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667358  Sterimol/B1: 2.26165  Sterimol/B2: 3.41987  Sterimol/B3: 4.04179
  Sterimol/B4: 8.79443  Sterimol/L: 17.8886 
 
 Surface and Volume Properties
  Accessible surface: 624.131  Positive charged surface: 395.215  Negative charged surface: 228.915  Volume: 366
  Hydrophobic surface: 516.37  Hydrophilic surface: 107.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.