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PUBCHEM-ZINC00236080

 MMsINC code: MMs02643248
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C)c1ccc(cc1)CN1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C17H26N2O2/c1-13(2)18-17(20)15-8-10-19(11-9-15)12-14-4-6-16(21-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.44256  SlogP: 2.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556766  Sterimol/B1: 2.21022  Sterimol/B2: 3.64025  Sterimol/B3: 3.69043
  Sterimol/B4: 7.72887  Sterimol/L: 17.2719 
 
 Surface and Volume Properties
  Accessible surface: 578.778  Positive charged surface: 439.848  Negative charged surface: 138.93  Volume: 308
  Hydrophobic surface: 486.907  Hydrophilic surface: 91.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02643249
PUBCHEM-ZINC00236080