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ENAMINE-ZINC04813896

 MMsINC code: MMs01552977
Type: Neutral
Formula: C19H23NO2
SMILES:   O1CCCC1CNCc1ccccc1OCc1ccccc1
InChI:   InChI=1/C19H23NO2/c1-2-7-16(8-3-1)15-22-19-11-5-4-9-17(19)13-20-14-18-10-6-12-21-18/h1-5,7-9,11,18,20H,6,10,12-15H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.63868  SlogP: 4.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130447  Sterimol/B1: 2.44248  Sterimol/B2: 3.32349  Sterimol/B3: 4.07704
  Sterimol/B4: 11.2186  Sterimol/L: 13.8114 
 
 Surface and Volume Properties
  Accessible surface: 588.452  Positive charged surface: 406.559  Negative charged surface: 181.893  Volume: 312.75
  Hydrophobic surface: 563.324  Hydrophilic surface: 25.128
 
 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


MMs01552978
ENAMINE-ZINC04813896