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ENAMINE-ZINC03522629

 MMsINC code: MMs01489828
Type: Neutral
Formula: C22H28N2O5
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C22H28N2O5/c1-3-7-14(2)23-19(25)13-29-22(28)15-10-11-17-18(12-15)21(27)24(20(17)26)16-8-5-4-6-9-16/h10-12,14,16H,3-9,13H2,1-2H3,(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -5.33158  SlogP: 3.0769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274945  Sterimol/B1: 2.44406  Sterimol/B2: 2.61978  Sterimol/B3: 4.44726
  Sterimol/B4: 6.35282  Sterimol/L: 23.238 
 
 Surface and Volume Properties
  Accessible surface: 708.13  Positive charged surface: 478.621  Negative charged surface: 229.51  Volume: 387
  Hydrophobic surface: 520.016  Hydrophilic surface: 188.114
 
 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.