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ENAMINE-ZINC05198817

 MMsINC code: MMs01595781
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1N(Cc2cc(ccc2)C(OCC(=O)NC(CCC)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H24N2O5/c1-3-7-15(2)24-20(26)14-30-23(29)17-9-6-8-16(12-17)13-25-21(27)18-10-4-5-11-19(18)22(25)28/h4-6,8-12,15H,3,7,13-14H2,1-2H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.62834  SlogP: 3.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538026  Sterimol/B1: 2.55539  Sterimol/B2: 4.47145  Sterimol/B3: 5.70636
  Sterimol/B4: 5.79768  Sterimol/L: 21.5934 
 
 Surface and Volume Properties
  Accessible surface: 724.155  Positive charged surface: 446.292  Negative charged surface: 277.864  Volume: 390.75
  Hydrophobic surface: 524.956  Hydrophilic surface: 199.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.