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ASINEX-ZINC04967162

 MMsINC code: MMs00415999
Type: Neutral
Formula: C20H28N2O5
SMILES:   O1CCCC1CNC(=O)C(OC(=O)c1n(c2c(occ2)c1)C(C)C)C(C)C
InChI:   InChI=1/C20H28N2O5/c1-12(2)18(19(23)21-11-14-6-5-8-25-14)27-20(24)16-10-17-15(7-9-26-17)22(16)13(3)4/h7,9-10,12-14,18H,5-6,8,11H2,1-4H3,(H,21,23)/t14-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.92365  SlogP: 3.3873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870231  Sterimol/B1: 2.23415  Sterimol/B2: 4.0339  Sterimol/B3: 6.18255
  Sterimol/B4: 6.54387  Sterimol/L: 19.3671 
 
 Surface and Volume Properties
  Accessible surface: 646.907  Positive charged surface: 435.675  Negative charged surface: 211.233  Volume: 368.625
  Hydrophobic surface: 500.099  Hydrophilic surface: 146.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.