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ASINEX-ZINC02464415

 MMsINC code: MMs00271962
Type: Neutral
Formula: C17H19NO2
SMILES:   OC(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC
InChI:   InChI=1/C17H19NO2/c1-2-3-4-5-13-6-11-16(18-12-13)14-7-9-15(10-8-14)17(19)20/h6-12H,2-5H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.344 g/mol  logS: -4.71267  SlogP: 4.17947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321765  Sterimol/B1: 2.42731  Sterimol/B2: 3.72909  Sterimol/B3: 3.77763
  Sterimol/B4: 4.16443  Sterimol/L: 19.3173 
 
 Surface and Volume Properties
  Accessible surface: 540.84  Positive charged surface: 349.303  Negative charged surface: 186.358  Volume: 275.875
  Hydrophobic surface: 409.143  Hydrophilic surface: 131.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00271963
ASINEX-ZINC02464415