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IBS-ZINC06662580

 MMsINC code: MMs01962953
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CC)c1ccc2c(cccc2)c1CNC(CO)(C)C
InChI:   InChI=1/C17H23NO2/c1-4-20-16-10-9-13-7-5-6-8-14(13)15(16)11-18-17(2,3)12-19/h5-10,18-19H,4,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.83273  SlogP: 3.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989381  Sterimol/B1: 2.48769  Sterimol/B2: 2.9826  Sterimol/B3: 3.65728
  Sterimol/B4: 10.5502  Sterimol/L: 13.3758 
 
 Surface and Volume Properties
  Accessible surface: 524.345  Positive charged surface: 348.662  Negative charged surface: 164.889  Volume: 286.25
  Hydrophobic surface: 414.993  Hydrophilic surface: 109.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01962954
IBS-ZINC06662580