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CHEMSTAR-ZINC00482214

 MMsINC code: MMs01075269
Type: Neutral
Formula: C19H20N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)c2ccccc2)ccc1
InChI:   InChI=1/C19H20N2O3/c22-18(20-13-17-10-5-11-24-17)15-8-4-9-16(12-15)21-19(23)14-6-2-1-3-7-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,20,22)(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.19602  SlogP: 2.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217892  Sterimol/B1: 3.07248  Sterimol/B2: 3.33132  Sterimol/B3: 3.70967
  Sterimol/B4: 6.9611  Sterimol/L: 19.8886 
 
 Surface and Volume Properties
  Accessible surface: 603.947  Positive charged surface: 381.59  Negative charged surface: 222.357  Volume: 319.875
  Hydrophobic surface: 513.212  Hydrophilic surface: 90.735
 
 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.