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IFLAB-ZINC02457391

 MMsINC code: MMs01990502
Type: Neutral
Formula: C18H26N2O3
SMILES:   OC(=O)CCCC(=O)N1CCN(CC1)c1cc(C)c(cc1C)C
InChI:   InChI=1/C18H26N2O3/c1-13-11-15(3)16(12-14(13)2)19-7-9-20(10-8-19)17(21)5-4-6-18(22)23/h11-12H,4-10H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -2.59747  SlogP: 2.51536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588945  Sterimol/B1: 2.97118  Sterimol/B2: 3.7692  Sterimol/B3: 4.46655
  Sterimol/B4: 5.95451  Sterimol/L: 18.8936 
 
 Surface and Volume Properties
  Accessible surface: 604.025  Positive charged surface: 426.698  Negative charged surface: 177.327  Volume: 324.25
  Hydrophobic surface: 462.535  Hydrophilic surface: 141.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990503
IFLAB-ZINC02457391