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PUBCHEM-ZINC04202571

 MMsINC code: MMs03098884
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C(C)(C)C)C(=O)n1cc(c2c1cccc2)CCN
InChI:   InChI=1/C15H20N2O2/c1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17/h4-7,10H,8-9,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.74094  SlogP: 2.92567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662961  Sterimol/B1: 2.47501  Sterimol/B2: 4.70195  Sterimol/B3: 5.31508
  Sterimol/B4: 5.77724  Sterimol/L: 13.586 
 
 Surface and Volume Properties
  Accessible surface: 516.463  Positive charged surface: 345.607  Negative charged surface: 166.095  Volume: 266.25
  Hydrophobic surface: 368.296  Hydrophilic surface: 148.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03098885
PUBCHEM-ZINC04202571