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ENAMINE-ZINC06508888

 MMsINC code: MMs01665235
Type: Neutral
Formula: C18H24N2O2
SMILES:   O(C(=O)C1CCCN(C1)Cc1c2c([nH]c1C)cccc2)CC
InChI:   InChI=1/C18H24N2O2/c1-3-22-18(21)14-7-6-10-20(11-14)12-16-13(2)19-17-9-5-4-8-15(16)17/h4-5,8-9,14,19H,3,6-7,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -2.90386  SlogP: 3.51782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061066  Sterimol/B1: 2.92506  Sterimol/B2: 4.1514  Sterimol/B3: 4.57136
  Sterimol/B4: 5.59872  Sterimol/L: 17.6231 
 
 Surface and Volume Properties
  Accessible surface: 571.588  Positive charged surface: 401.974  Negative charged surface: 166.755  Volume: 309.125
  Hydrophobic surface: 481.077  Hydrophilic surface: 90.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01665236
ENAMINE-ZINC06508888