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PUBCHEM-ZINC02729213

 MMsINC code: MMs02912780
Type: Neutral
Formula: C17H26N2O2
SMILES:   O=C(NC(CCCC(C)C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C17H26N2O2/c1-12(2)6-5-7-13(3)18-17(21)15-8-10-16(11-9-15)19-14(4)20/h8-13H,5-7H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -4.65753  SlogP: 3.5896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507042  Sterimol/B1: 2.52148  Sterimol/B2: 3.26899  Sterimol/B3: 3.55167
  Sterimol/B4: 8.49027  Sterimol/L: 17.7163 
 
 Surface and Volume Properties
  Accessible surface: 598.258  Positive charged surface: 396.161  Negative charged surface: 202.097  Volume: 310.375
  Hydrophobic surface: 455.719  Hydrophilic surface: 142.539
 
 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.