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PUBCHEM-ZINC04179573

 MMsINC code: MMs03096620
Type: Neutral
Formula: C22H24N2O3
SMILES:   O1C(CN(CC1C)C(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)C
InChI:   InChI=1/C22H24N2O3/c1-16-14-24(15-17(2)27-16)22(26)20(13-18-9-5-3-6-10-18)23-21(25)19-11-7-4-8-12-19/h3-13,16-17H,14-15H2,1-2H3,(H,23,25)/b20-13-/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.88276  SlogP: 3.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199071  Sterimol/B1: 4.34077  Sterimol/B2: 4.65852  Sterimol/B3: 5.07231
  Sterimol/B4: 8.76252  Sterimol/L: 13.5959 
 
 Surface and Volume Properties
  Accessible surface: 622.81  Positive charged surface: 380.706  Negative charged surface: 242.104  Volume: 360.875
  Hydrophobic surface: 529.888  Hydrophilic surface: 92.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.