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ENAMINE-ZINC03500169

 MMsINC code: MMs01476365
Type: Neutral
Formula: C22H28N2O5
SMILES:   O=C1N(CCCC)C(=O)c2c1cc(cc2)C(OCC(=O)N1CC(CC(C1)C)C)=O
InChI:   InChI=1/C22H28N2O5/c1-4-5-8-24-20(26)17-7-6-16(10-18(17)21(24)27)22(28)29-13-19(25)23-11-14(2)9-15(3)12-23/h6-7,10,14-15H,4-5,8-9,11-13H2,1-3H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=60.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.58493  SlogP: 2.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235081  Sterimol/B1: 2.39445  Sterimol/B2: 4.04904  Sterimol/B3: 4.71855
  Sterimol/B4: 5.19592  Sterimol/L: 22.5219 
 
 Surface and Volume Properties
  Accessible surface: 709.407  Positive charged surface: 477.883  Negative charged surface: 231.524  Volume: 390.25
  Hydrophobic surface: 501.121  Hydrophilic surface: 208.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.