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CHEMBRIDGE-ZINC02886050

 MMsINC code: MMs00735794
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(CC)c1cc(ccc1OCC(C)C)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C21H29NO2/c1-4-23-21-14-19(10-11-20(21)24-16-17(2)3)15-22-13-12-18-8-6-5-7-9-18/h5-11,14,17,22H,4,12-13,15-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.08908  SlogP: 3.69257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254637  Sterimol/B1: 2.48043  Sterimol/B2: 2.79793  Sterimol/B3: 3.74085
  Sterimol/B4: 8.85397  Sterimol/L: 20.9962 
 
 Surface and Volume Properties
  Accessible surface: 694.852  Positive charged surface: 501.274  Negative charged surface: 193.578  Volume: 365.5
  Hydrophobic surface: 600.056  Hydrophilic surface: 94.796
 
 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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Parent related molecule:


MMs00735793
CHEMBRIDGE-ZINC02886050