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ENAMINE-ZINC03439972

 MMsINC code: MMs01443387
Type: Neutral
Formula: C17H26N2O2
SMILES:   O1CCN(CC1)C(CNC(=O)c1cc(ccc1C)C)(C)C
InChI:   InChI=1/C17H26N2O2/c1-13-5-6-14(2)15(11-13)16(20)18-12-17(3,4)19-7-9-21-10-8-19/h5-6,11H,7-10,12H2,1-4H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.32264  SlogP: 2.14404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168702  Sterimol/B1: 2.08761  Sterimol/B2: 3.76263  Sterimol/B3: 5.71044
  Sterimol/B4: 7.67772  Sterimol/L: 13.39 
 
 Surface and Volume Properties
  Accessible surface: 552.814  Positive charged surface: 395.38  Negative charged surface: 157.434  Volume: 304.875
  Hydrophobic surface: 484.409  Hydrophilic surface: 68.405
 
 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


MMs01443388
ENAMINE-ZINC03439972