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CHEMBRIDGE-ZINC04841431

 MMsINC code: MMs00798624
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(CCN1CCN(CC1)C)c1ccccc1C(=O)CC
InChI:   InChI=1/C16H24N2O2/c1-3-15(19)14-6-4-5-7-16(14)20-13-12-18-10-8-17(2)9-11-18/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)=96.2245 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: 0.133465  Sterimol/B1: 2.2773  Sterimol/B2: 3.64725  Sterimol/B3: 4.32313
  Sterimol/B4: 8.9459  Sterimol/L: 14.2326 
 
 Surface and Volume Properties
  Accessible surface: 550.198  Positive charged surface: 446.183  Negative charged surface: 104.015  Volume: 289.75
  Hydrophobic surface: 504.433  Hydrophilic surface: 45.765
 
 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


MMs00798625
CHEMBRIDGE-ZINC04841431