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COMGENEX-ZINC06727752

 MMsINC code: MMs01195968
Type: Neutral
Formula: C23H24N2O5
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCN(CC2)C(=O)c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C23H24N2O5/c1-16-7-9-18(10-8-16)20(26)24-13-11-23(12-14-24)25(19(15-30-23)22(28)29)21(27)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=289.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.62908  SlogP: 2.55312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127643  Sterimol/B1: 2.56318  Sterimol/B2: 4.39322  Sterimol/B3: 6.01391
  Sterimol/B4: 6.6069  Sterimol/L: 16.7006 
 
 Surface and Volume Properties
  Accessible surface: 621.983  Positive charged surface: 383.962  Negative charged surface: 238.021  Volume: 369.875
  Hydrophobic surface: 515.695  Hydrophilic surface: 106.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01195969
COMGENEX-ZINC06727752