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COMGENEX-ZINC06833941

 MMsINC code: MMs01213183
Type: Neutral
Formula: C21H22N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H22N2O3/c1-13(2)23-20(24)10-16(15-7-5-9-19-21(15)26-12-25-19)17-11-22-18-8-4-3-6-14(17)18/h3-9,11,13,16,22H,10,12H2,1-2H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.01628  SlogP: 3.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239962  Sterimol/B1: 3.00256  Sterimol/B2: 3.55579  Sterimol/B3: 5.9071
  Sterimol/B4: 8.11983  Sterimol/L: 15.7909 
 
 Surface and Volume Properties
  Accessible surface: 618.114  Positive charged surface: 402.269  Negative charged surface: 210.717  Volume: 342.875
  Hydrophobic surface: 468.122  Hydrophilic surface: 149.992
 
 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.