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CHEMBRIDGE-ZINC04868898

 MMsINC code: MMs00806797
Type: Neutral
Formula: C17H24N2O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(OCC=C)ccc1
InChI:   InChI=1/C17H24N2O3/c1-2-11-22-16-6-3-5-15(14-16)17(20)18-7-4-8-19-9-12-21-13-10-19/h2-3,5-6,14H,1,4,7-13H2,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.39 g/mol  logS: -2.46876  SlogP: 1.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175123  Sterimol/B1: 2.56706  Sterimol/B2: 3.69822  Sterimol/B3: 3.7464
  Sterimol/B4: 4.6482  Sterimol/L: 21.5365 
 
 Surface and Volume Properties
  Accessible surface: 612.816  Positive charged surface: 444.37  Negative charged surface: 168.446  Volume: 311.25
  Hydrophobic surface: 485.717  Hydrophilic surface: 127.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00806798
CHEMBRIDGE-ZINC04868898