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CHEMBRIDGE-ZINC05013832

 MMsINC code: MMs00826589
Type: Neutral
Formula: C15H22N2O2
SMILES:   O(CCN1CCN(CC1)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C15H22N2O2/c1-13(18)14-4-3-5-15(12-14)19-11-10-17-8-6-16(2)7-9-17/h3-5,12H,6-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -1.69215  SlogP: 1.5154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858725  Sterimol/B1: 2.63312  Sterimol/B2: 3.73598  Sterimol/B3: 3.96289
  Sterimol/B4: 6.06052  Sterimol/L: 15.9286 
 
 Surface and Volume Properties
  Accessible surface: 527.392  Positive charged surface: 406.308  Negative charged surface: 121.084  Volume: 274.875
  Hydrophobic surface: 479.13  Hydrophilic surface: 48.262
 
 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


MMs00826590
CHEMBRIDGE-ZINC05013832