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PUBCHEM-ZINC05041695

 MMsINC code: MMs03191874
Type: Neutral
Formula: C20H19N3O3
SMILES:   Oc1cc2c(cc1C(=O)NNC(=O)Nc1cccc(C)c1C)cccc2
InChI:   InChI=1/C20H19N3O3/c1-12-6-5-9-17(13(12)2)21-20(26)23-22-19(25)16-10-14-7-3-4-8-15(14)11-18(16)24/h3-11,24H,1-2H3,(H,22,25)(H2,21,23,26)

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Potential Energy
Epot(MMFF94)=114.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -5.6309  SlogP: 3.62874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174716  Sterimol/B1: 2.53598  Sterimol/B2: 3.17762  Sterimol/B3: 3.38721
  Sterimol/B4: 7.76622  Sterimol/L: 17.0944 
 
 Surface and Volume Properties
  Accessible surface: 597.124  Positive charged surface: 328.578  Negative charged surface: 258.325  Volume: 331.75
  Hydrophobic surface: 452.787  Hydrophilic surface: 144.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.