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CHEMBRIDGE-ZINC02988392

 MMsINC code: MMs00746573
Type: Neutral
Formula: C17H26N2O2
SMILES:   O=C(NCC(CCCC)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H26N2O2/c1-4-6-7-14(5-2)12-18-17(21)15-8-10-16(11-9-15)19-13(3)20/h8-11,14H,4-7,12H2,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -4.53209  SlogP: 3.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351381  Sterimol/B1: 2.32997  Sterimol/B2: 2.54648  Sterimol/B3: 4.17977
  Sterimol/B4: 8.03507  Sterimol/L: 19.5101 
 
 Surface and Volume Properties
  Accessible surface: 607.708  Positive charged surface: 413.171  Negative charged surface: 194.537  Volume: 309.875
  Hydrophobic surface: 469.321  Hydrophilic surface: 138.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.