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ASINEX-ZINC04488525

 MMsINC code: MMs00342245
Type: Neutral
Formula: C16H26N2O2
SMILES:   O1CCN(CC1)CCCNCc1cc(OCC)ccc1
InChI:   InChI=1/C16H26N2O2/c1-2-20-16-6-3-5-15(13-16)14-17-7-4-8-18-9-11-19-12-10-18/h3,5-6,13,17H,2,4,7-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -1.89411  SlogP: 2.1636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405153  Sterimol/B1: 2.36364  Sterimol/B2: 2.96558  Sterimol/B3: 4.08886
  Sterimol/B4: 6.9536  Sterimol/L: 19.1737 
 
 Surface and Volume Properties
  Accessible surface: 590.079  Positive charged surface: 473.232  Negative charged surface: 116.847  Volume: 296.875
  Hydrophobic surface: 522.451  Hydrophilic surface: 67.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00342246
ASINEX-ZINC04488525