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ENAMINE-ZINC04164804

 MMsINC code: MMs01532138
Type: Neutral
Formula: C16H24N2O2
SMILES:   OCCN1CCN(CC1)C(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H24N2O2/c1-13(2)14-3-5-15(6-4-14)16(20)18-9-7-17(8-10-18)11-12-19/h3-6,13,19H,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.77357  SlogP: 1.5601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735734  Sterimol/B1: 2.30342  Sterimol/B2: 2.36989  Sterimol/B3: 4.59061
  Sterimol/B4: 6.8229  Sterimol/L: 15.6497 
 
 Surface and Volume Properties
  Accessible surface: 542.485  Positive charged surface: 411.969  Negative charged surface: 130.517  Volume: 287.5
  Hydrophobic surface: 418.21  Hydrophilic surface: 124.275
 
 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


MMs01532139
ENAMINE-ZINC04164804