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CHEMBRIDGE-ZINC02846139

 MMsINC code: MMs00725928
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(CCCN1CCN(CC1)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H24N2O2/c1-14(19)15-4-6-16(7-5-15)20-13-3-8-18-11-9-17(2)10-12-18/h4-7H,3,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.89392  SlogP: 1.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210494  Sterimol/B1: 2.43128  Sterimol/B2: 2.78674  Sterimol/B3: 3.46645
  Sterimol/B4: 5.61351  Sterimol/L: 19.4784 
 
 Surface and Volume Properties
  Accessible surface: 567.882  Positive charged surface: 435.057  Negative charged surface: 132.826  Volume: 290.5
  Hydrophobic surface: 514.962  Hydrophilic surface: 52.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00725929
CHEMBRIDGE-ZINC02846139