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ENAMINE-ZINC03252698

 MMsINC code: MMs01331642
Type: Neutral
Formula: C17H24N2O
SMILES:   O=C(N1CCc2c(C1)cccc2)CNC1CCCCC1
InChI:   InChI=1/C17H24N2O/c20-17(12-18-16-8-2-1-3-9-16)19-11-10-14-6-4-5-7-15(14)13-19/h4-7,16,18H,1-3,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.84697  SlogP: 2.75997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610373  Sterimol/B1: 2.78903  Sterimol/B2: 3.21948  Sterimol/B3: 4.23887
  Sterimol/B4: 6.39486  Sterimol/L: 15.837 
 
 Surface and Volume Properties
  Accessible surface: 542.918  Positive charged surface: 390.952  Negative charged surface: 151.966  Volume: 285.625
  Hydrophobic surface: 494.273  Hydrophilic surface: 48.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01331643
ENAMINE-ZINC03252698