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ASINEX-ZINC03454503

 MMsINC code: MMs00288783
Type: Neutral
Formula: C14H22N2O
SMILES:   O(C)c1ccc(cc1)C(N1CCCCC1)CN
InChI:   InChI=1/C14H22N2O/c1-17-13-7-5-12(6-8-13)14(11-15)16-9-3-2-4-10-16/h5-8,14H,2-4,9-11,15H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.75222  SlogP: 2.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138475  Sterimol/B1: 2.81832  Sterimol/B2: 3.38294  Sterimol/B3: 3.7677
  Sterimol/B4: 5.48597  Sterimol/L: 13.6994 
 
 Surface and Volume Properties
  Accessible surface: 474.547  Positive charged surface: 376.967  Negative charged surface: 97.5798  Volume: 249.25
  Hydrophobic surface: 414.409  Hydrophilic surface: 60.138
 
 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


MMs00288784
ASINEX-ZINC03454503