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ASINEX-ZINC01236674

 MMsINC code: MMs00233745
Type: Neutral
Formula: C18H26N2O4
SMILES:   O(C)c1ccc(CN2CCNC(=O)C2CC(OCC)=O)c(C)c1C
InChI:   InChI=1/C18H26N2O4/c1-5-24-17(21)10-15-18(22)19-8-9-20(15)11-14-6-7-16(23-4)13(3)12(14)2/h6-7,15H,5,8-11H2,1-4H3,(H,19,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -2.87981  SlogP: 1.83204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114725  Sterimol/B1: 2.15688  Sterimol/B2: 3.72951  Sterimol/B3: 3.76765
  Sterimol/B4: 8.19508  Sterimol/L: 15.9822 
 
 Surface and Volume Properties
  Accessible surface: 584.598  Positive charged surface: 450.654  Negative charged surface: 133.944  Volume: 329.875
  Hydrophobic surface: 471.165  Hydrophilic surface: 113.433
 
 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


MMs00233746
ASINEX-ZINC01236674