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COMGENEX-ZINC06688612

 MMsINC code: MMs01183601
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1C(CCC1=O)C(=O)N(Cc1c(noc1C)-c1ccccc1)CC1CCC=CC1
InChI:   InChI=1/C23H26N2O4/c1-16-19(22(24-29-16)18-10-6-3-7-11-18)15-25(14-17-8-4-2-5-9-17)23(27)20-12-13-21(26)28-20/h2-4,6-7,10-11,17,20H,5,8-9,12-15H2,1H3/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.43069  SlogP: 4.30692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234141  Sterimol/B1: 2.55885  Sterimol/B2: 3.99102  Sterimol/B3: 6.32707
  Sterimol/B4: 7.1723  Sterimol/L: 14.3441 
 
 Surface and Volume Properties
  Accessible surface: 572.419  Positive charged surface: 343.159  Negative charged surface: 229.261  Volume: 377.5
  Hydrophobic surface: 441.003  Hydrophilic surface: 131.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.