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BACHEM-ZINC04899716

 MMsINC code: MMs00485238
Type: Neutral
Formula: C20H19N3O2
SMILES:   O=C1NC(Cc2c3c([nH]c2)cccc3)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C20H19N3O2/c24-19-17(10-13-6-2-1-3-7-13)22-20(25)18(23-19)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21H,10-11H2,(H,22,25)(H,23,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -4.03316  SlogP: 1.93624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784807  Sterimol/B1: 2.47901  Sterimol/B2: 4.81831  Sterimol/B3: 4.93428
  Sterimol/B4: 5.11713  Sterimol/L: 16.571 
 
 Surface and Volume Properties
  Accessible surface: 560.693  Positive charged surface: 313.001  Negative charged surface: 244.94  Volume: 320
  Hydrophobic surface: 410.766  Hydrophilic surface: 149.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.