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PUBCHEM-ZINC06026247

 MMsINC code: MMs03501144
Type: Neutral
Formula: C17H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(CCCC)c1ncccc1C
InChI:   InChI=1/C17H26N2O2/c1-3-4-9-14(16-13(2)8-7-11-18-16)19-12-6-5-10-15(19)17(20)21/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.62099  SlogP: 3.65592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.3649  Sterimol/B1: 2.24498  Sterimol/B2: 3.12956  Sterimol/B3: 6.29869
  Sterimol/B4: 8.23362  Sterimol/L: 12.7197 
 
 Surface and Volume Properties
  Accessible surface: 534.052  Positive charged surface: 382.574  Negative charged surface: 151.478  Volume: 297.75
  Hydrophobic surface: 439.998  Hydrophilic surface: 94.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.