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COMGENEX-ZINC06765025

 MMsINC code: MMs01200493
Type: Ionized
Formula: C24H25N2O5-
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)c1ccccc1C)C(=O)[O-]
InChI:   InChI=1/C24H26N2O5/c1-16-7-9-18(10-8-16)21(27)26-20(23(29)30)15-31-24(26)11-13-25(14-12-24)22(28)19-6-4-3-5-17(19)2/h3-10,20H,11-15H2,1-2H3,(H,29,30)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.473 g/mol  logS: -5.36345  SlogP: 1.52684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931142  Sterimol/B1: 3.3734  Sterimol/B2: 3.50426  Sterimol/B3: 4.64715
  Sterimol/B4: 7.06735  Sterimol/L: 17.8569 
 
 Surface and Volume Properties
  Accessible surface: 652.926  Positive charged surface: 390.201  Negative charged surface: 262.725  Volume: 400.875
  Hydrophobic surface: 543.479  Hydrophilic surface: 109.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01200492
COMGENEX-ZINC06765025