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ENAMINE-ZINC06324391

 MMsINC code: MMs01661767
Type: Neutral
Formula: C22H24N2O5
SMILES:   O=C1N(CC(OC(C(=O)c2c3c([nH]c2C)cccc3)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C22H24N2O5/c1-12-19(16-9-5-6-10-17(16)23-12)20(26)13(2)29-18(25)11-24-21(27)14-7-3-4-8-15(14)22(24)28/h5-6,9-10,13-15,23H,3-4,7-8,11H2,1-2H3/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.72697  SlogP: 2.76592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528595  Sterimol/B1: 2.46204  Sterimol/B2: 3.78653  Sterimol/B3: 4.03333
  Sterimol/B4: 7.21769  Sterimol/L: 19.2937 
 
 Surface and Volume Properties
  Accessible surface: 661.853  Positive charged surface: 404.703  Negative charged surface: 254.32  Volume: 372.625
  Hydrophobic surface: 485.624  Hydrophilic surface: 176.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.