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NCID-ZINC01646315

 MMsINC code: MMs02286951
Type: Neutral
Formula: C18H23NO
SMILES:   O(CCN(CC)CC)c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H23NO/c1-3-19(4-2)14-15-20-18-13-9-8-12-17(18)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.41395  SlogP: 4.0742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861641  Sterimol/B1: 2.96861  Sterimol/B2: 3.83109  Sterimol/B3: 4.66978
  Sterimol/B4: 7.46143  Sterimol/L: 12.7672 
 
 Surface and Volume Properties
  Accessible surface: 526.556  Positive charged surface: 342.991  Negative charged surface: 178.891  Volume: 298
  Hydrophobic surface: 485.543  Hydrophilic surface: 41.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02286952
NCID-ZINC01646315