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CHEMBRIDGE-ZINC04868492

 MMsINC code: MMs00806462
Type: Neutral
Formula: C17H28N2O2
SMILES:   O(CCCN1CCN(CC1)C)c1cc(OCCC)ccc1
InChI:   InChI=1/C17H28N2O2/c1-3-13-20-16-6-4-7-17(15-16)21-14-5-8-19-11-9-18(2)10-12-19/h4,6-7,15H,3,5,8-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.16101  SlogP: 2.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157294  Sterimol/B1: 2.91548  Sterimol/B2: 3.09127  Sterimol/B3: 3.22239
  Sterimol/B4: 5.39041  Sterimol/L: 21.7653 
 
 Surface and Volume Properties
  Accessible surface: 617.401  Positive charged surface: 502.981  Negative charged surface: 114.42  Volume: 315.25
  Hydrophobic surface: 576.445  Hydrophilic surface: 40.956
 
 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


MMs00806463
CHEMBRIDGE-ZINC04868492