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ASINEX-ZINC04512829

 MMsINC code: MMs00347071
Type: Neutral
Formula: C14H22N2O3
SMILES:   O1CCN(CC1)CCNCc1cccc(OC)c1O
InChI:   InChI=1/C14H22N2O3/c1-18-13-4-2-3-12(14(13)17)11-15-5-6-16-7-9-19-10-8-16/h2-4,15,17H,5-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.00318  SlogP: 1.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591418  Sterimol/B1: 2.50062  Sterimol/B2: 3.07298  Sterimol/B3: 3.94399
  Sterimol/B4: 6.02049  Sterimol/L: 16.6323 
 
 Surface and Volume Properties
  Accessible surface: 535.981  Positive charged surface: 441.18  Negative charged surface: 94.8015  Volume: 265.875
  Hydrophobic surface: 460.043  Hydrophilic surface: 75.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00347072
ASINEX-ZINC04512829