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ASINEX-ZINC02648418

 MMsINC code: MMs00275930
Type: Neutral
Formula: C19H23NO2
SMILES:   O1CCCC1CNCc1c2c(ccc1OCC=C)cccc2
InChI:   InChI=1/C19H23NO2/c1-2-11-22-19-10-9-15-6-3-4-8-17(15)18(19)14-20-13-16-7-5-12-21-16/h2-4,6,8-10,16,20H,1,5,7,11-14H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -4.24489  SlogP: 3.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077083  Sterimol/B1: 2.4884  Sterimol/B2: 3.08431  Sterimol/B3: 4.11602
  Sterimol/B4: 12.0882  Sterimol/L: 14.0492 
 
 Surface and Volume Properties
  Accessible surface: 592.248  Positive charged surface: 399.161  Negative charged surface: 183.553  Volume: 311.625
  Hydrophobic surface: 502.583  Hydrophilic surface: 89.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00275931
ASINEX-ZINC02648418