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ASINEX-ZINC04719022

 MMsINC code: MMs00364879
Type: Neutral
Formula: C19H28N2O7
SMILES:   O(C(C(NC(=O)C)C(OCC)=O)c1cc(N(CCO)CCO)ccc1)C(=O)C
InChI:   InChI=1/C19H28N2O7/c1-4-27-19(26)17(20-13(2)24)18(28-14(3)25)15-6-5-7-16(12-15)21(8-10-22)9-11-23/h5-7,12,17-18,22-23H,4,8-11H2,1-3H3,(H,20,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.44 g/mol  logS: -2.21161  SlogP: 0.2451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285218  Sterimol/B1: 2.05475  Sterimol/B2: 5.56124  Sterimol/B3: 6.20639
  Sterimol/B4: 8.69942  Sterimol/L: 15.5995 
 
 Surface and Volume Properties
  Accessible surface: 703.764  Positive charged surface: 499.487  Negative charged surface: 204.277  Volume: 376.375
  Hydrophobic surface: 484.338  Hydrophilic surface: 219.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.