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ASINEX-ZINC00180963

 MMsINC code: MMs00086165
Type: Neutral
Formula: C19H24N2O4
SMILES:   O(C(=O)C=1C(NC(=O)NC=1C)c1cc(OC)ccc1)C1CCCCC1
InChI:   InChI=1/C19H24N2O4/c1-12-16(18(22)25-14-8-4-3-5-9-14)17(21-19(23)20-12)13-7-6-10-15(11-13)24-2/h6-7,10-11,14,17H,3-5,8-9H2,1-2H3,(H2,20,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -4.03908  SlogP: 3.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151454  Sterimol/B1: 2.31547  Sterimol/B2: 2.87772  Sterimol/B3: 4.75365
  Sterimol/B4: 9.31719  Sterimol/L: 14.3895 
 
 Surface and Volume Properties
  Accessible surface: 566.737  Positive charged surface: 402.616  Negative charged surface: 164.121  Volume: 330.25
  Hydrophobic surface: 448.53  Hydrophilic surface: 118.207
 
 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.