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BACHEM-ZINC04899565

 MMsINC code: MMs00485040
Type: Neutral
Formula: C20H19N3O3
SMILES:   Oc1ccc(cc1)CC1NC(=O)C(NC1=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.67121  SlogP: 1.64184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774733  Sterimol/B1: 2.4787  Sterimol/B2: 2.84222  Sterimol/B3: 4.48144
  Sterimol/B4: 7.54071  Sterimol/L: 17.1248 
 
 Surface and Volume Properties
  Accessible surface: 575.395  Positive charged surface: 324.571  Negative charged surface: 248.028  Volume: 327.125
  Hydrophobic surface: 372.501  Hydrophilic surface: 202.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.