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PUBCHEM-ZINC03634152

MMsINC code: MMs03028734

Type: Ionized
Formula: C19H24NO2+
SMILES:   O1CC[NH+](CC1)CCc1ccc(OC)cc1-c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-21-18-8-7-17(9-10-20-11-13-22-14-12-20)19(15-18)16-5-3-2-4-6-16/h2-8,15H,9-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -4.06165  SlogP: 1.81977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981719  Sterimol/B1: 3.40892  Sterimol/B2: 3.61393  Sterimol/B3: 4.05001
  Sterimol/B4: 7.17216  Sterimol/L: 15.6519 
 
 Surface and Volume Properties
  Accessible surface: 552.978  Positive charged surface: 431.919  Negative charged surface: 120.252  Volume: 318.75
  Hydrophobic surface: 510.54  Hydrophilic surface: 42.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs03028733
PUBCHEM-ZINC03634152