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ENAMINE-ZINC03471747

 MMsINC code: MMs01461575
Type: Neutral
Formula: C22H28N2O6
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1cc2c(cc1)C(=O)N(CCC(C)C)C2=O)C
InChI:   InChI=1/C22H28N2O6/c1-13(2)7-8-24-20(26)17-6-5-16(9-18(17)21(24)27)22(28)29-12-19(25)23-10-14(3)30-15(4)11-23/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=86.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -4.88836  SlogP: 2.1213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022458  Sterimol/B1: 2.94283  Sterimol/B2: 3.35169  Sterimol/B3: 3.78595
  Sterimol/B4: 5.63403  Sterimol/L: 23.3176 
 
 Surface and Volume Properties
  Accessible surface: 722.269  Positive charged surface: 480.92  Negative charged surface: 241.349  Volume: 397.25
  Hydrophobic surface: 483.821  Hydrophilic surface: 238.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.