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CHEMBRIDGE-ZINC04843141

 MMsINC code: MMs00800566
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(CCCN1CCN(CC1)C)c1ccc(OCC=C)cc1
InChI:   InChI=1/C17H26N2O2/c1-3-14-20-16-5-7-17(8-6-16)21-15-4-9-19-12-10-18(2)11-13-19/h3,5-8H,1,4,9-15H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.12826  SlogP: 2.2677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211608  Sterimol/B1: 2.75322  Sterimol/B2: 3.49747  Sterimol/B3: 3.69191
  Sterimol/B4: 4.74684  Sterimol/L: 21.4209 
 
 Surface and Volume Properties
  Accessible surface: 610.446  Positive charged surface: 472.494  Negative charged surface: 137.952  Volume: 310.625
  Hydrophobic surface: 534.386  Hydrophilic surface: 76.06
 
 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


MMs00800567
CHEMBRIDGE-ZINC04843141