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COMGENEX-ZINC06705697

 MMsINC code: MMs01189242
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC(C)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O3/c1-15(2)24-23(26)13-18(16-10-11-21(27-4)22(12-16)28-5)19-14-25(3)20-9-7-6-8-17(19)20/h6-12,14-15,18H,13H2,1-5H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.05595  SlogP: 4.6013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317587  Sterimol/B1: 2.44774  Sterimol/B2: 5.23997  Sterimol/B3: 5.43031
  Sterimol/B4: 11.219  Sterimol/L: 15.5726 
 
 Surface and Volume Properties
  Accessible surface: 694.159  Positive charged surface: 517.788  Negative charged surface: 171.359  Volume: 386.5
  Hydrophobic surface: 601.558  Hydrophilic surface: 92.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.