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PUBCHEM-ZINC05775278

 MMsINC code: MMs03382630
Type: Neutral
Formula: C18H27NO
SMILES:   OCC1CCCN(C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C18H27NO/c20-14-16-10-7-13-19(17-11-5-2-6-12-17)18(16)15-8-3-1-4-9-15/h1,3-4,8-9,16-18,20H,2,5-7,10-14H2/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -3.15364  SlogP: 3.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224339  Sterimol/B1: 2.54476  Sterimol/B2: 3.54842  Sterimol/B3: 4.54746
  Sterimol/B4: 9.47552  Sterimol/L: 13.3744 
 
 Surface and Volume Properties
  Accessible surface: 514.05  Positive charged surface: 386.312  Negative charged surface: 127.738  Volume: 297.375
  Hydrophobic surface: 465.018  Hydrophilic surface: 49.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03382631
PUBCHEM-ZINC05775278