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ASINEX-ZINC00857485

 MMsINC code: MMs00195879
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(CC(O)Cn1c2c(nc1)cccc2)c1ccccc1C(=O)Nc1ccccc1
InChI:   InChI=1/C23H21N3O3/c27-18(14-26-16-24-20-11-5-6-12-21(20)26)15-29-22-13-7-4-10-19(22)23(28)25-17-8-2-1-3-9-17/h1-13,16,18,27H,14-15H2,(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.31076  SlogP: 3.9949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784212  Sterimol/B1: 2.5275  Sterimol/B2: 4.24939  Sterimol/B3: 5.01899
  Sterimol/B4: 11.1788  Sterimol/L: 17.0545 
 
 Surface and Volume Properties
  Accessible surface: 680.341  Positive charged surface: 408.564  Negative charged surface: 271.778  Volume: 373.125
  Hydrophobic surface: 585.241  Hydrophilic surface: 95.1
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.