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IBS-ZINC04729453

 MMsINC code: MMs01890003
Type: Neutral
Formula: C16H24N2O2
SMILES:   O1c2c(OCC1CN1CCN(CC1)CCC)cccc2
InChI:   InChI=1/C16H24N2O2/c1-2-7-17-8-10-18(11-9-17)12-14-13-19-15-5-3-4-6-16(15)20-14/h3-6,14H,2,7-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.10808  SlogP: 1.854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075203  Sterimol/B1: 2.42595  Sterimol/B2: 3.26017  Sterimol/B3: 4.13718
  Sterimol/B4: 5.82444  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 548.435  Positive charged surface: 429.092  Negative charged surface: 119.344  Volume: 284.875
  Hydrophobic surface: 508.293  Hydrophilic surface: 40.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01890004
IBS-ZINC04729453