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ASINEX-ZINC04488534

 MMsINC code: MMs00342263
Type: Neutral
Formula: C17H21NO2
SMILES:   O1CCCC1CNCc1c2c(ccc1OC)cccc2
InChI:   InChI=1/C17H21NO2/c1-19-17-9-8-13-5-2-3-7-15(13)16(17)12-18-11-14-6-4-10-20-14/h2-3,5,7-9,14,18H,4,6,10-12H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.74866  SlogP: 3.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754032  Sterimol/B1: 2.17609  Sterimol/B2: 3.00105  Sterimol/B3: 4.15328
  Sterimol/B4: 9.49634  Sterimol/L: 14.8914 
 
 Surface and Volume Properties
  Accessible surface: 545.129  Positive charged surface: 398.769  Negative charged surface: 134.987  Volume: 280.625
  Hydrophobic surface: 517.358  Hydrophilic surface: 27.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00342264
ASINEX-ZINC04488534