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ASINEX-ZINC02493472

 MMsINC code: MMs00273282
Type: Neutral
Formula: C14H21NO
SMILES:   O(CCCN1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-3-8-14(9-4-1)16-13-7-12-15-10-5-2-6-11-15/h1,3-4,8-9H,2,5-7,10-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.28907  SlogP: 2.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323386  Sterimol/B1: 2.95689  Sterimol/B2: 3.36292  Sterimol/B3: 3.41661
  Sterimol/B4: 4.10539  Sterimol/L: 16.4332 
 
 Surface and Volume Properties
  Accessible surface: 490.724  Positive charged surface: 359.212  Negative charged surface: 131.512  Volume: 241.25
  Hydrophobic surface: 481.759  Hydrophilic surface: 8.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00273283
ASINEX-ZINC02493472