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ASINEX-ZINC05019185

 MMsINC code: MMs00437596
Type: Neutral
Formula: C19H23NO4
SMILES:   O1c2cc(ccc2OC1)CNCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C19H23NO4/c1-3-21-16-7-5-14(9-18(16)22-4-2)11-20-12-15-6-8-17-19(10-15)24-13-23-17/h5-10,20H,3-4,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -3.60356  SlogP: 4.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090097  Sterimol/B1: 2.53258  Sterimol/B2: 2.67145  Sterimol/B3: 5.57005
  Sterimol/B4: 8.91268  Sterimol/L: 18.2025 
 
 Surface and Volume Properties
  Accessible surface: 649  Positive charged surface: 469.007  Negative charged surface: 179.993  Volume: 325.75
  Hydrophobic surface: 510.2  Hydrophilic surface: 138.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00437597
ASINEX-ZINC05019185