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IBS-ZINC05219085

 MMsINC code: MMs01932493
Type: Neutral
Formula: C17H24N2O
SMILES:   OC(CN1CCC(CC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H24N2O/c1-12-7-9-19(10-8-12)11-16(20)17-13(2)18-15-6-4-3-5-14(15)17/h3-6,12,16,18,20H,7-11H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.92645  SlogP: 3.33712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570116  Sterimol/B1: 2.18873  Sterimol/B2: 3.25234  Sterimol/B3: 3.86981
  Sterimol/B4: 8.27126  Sterimol/L: 15.7716 
 
 Surface and Volume Properties
  Accessible surface: 525.575  Positive charged surface: 360.035  Negative charged surface: 160.821  Volume: 288.875
  Hydrophobic surface: 445.551  Hydrophilic surface: 80.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01932494
IBS-ZINC05219085