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ASINEX-ZINC00085909

 MMsINC code: MMs00072362
Type: Neutral
Formula: C19H18N2O3
SMILES:   OC1(c2c(N(CC=C)C1=O)cccc2)CC(=O)c1ccc(N)cc1
InChI:   InChI=1/C19H18N2O3/c1-2-11-21-16-6-4-3-5-15(16)19(24,18(21)23)12-17(22)13-7-9-14(20)10-8-13/h2-10,24H,1,11-12,20H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.59912  SlogP: 2.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113378  Sterimol/B1: 2.097  Sterimol/B2: 2.44203  Sterimol/B3: 5.47026
  Sterimol/B4: 9.52945  Sterimol/L: 15.4027 
 
 Surface and Volume Properties
  Accessible surface: 564.581  Positive charged surface: 334.512  Negative charged surface: 230.069  Volume: 308.375
  Hydrophobic surface: 378.521  Hydrophilic surface: 186.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.