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CHEMBRIDGE-ZINC02822626

 MMsINC code: MMs00719399
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CCOCC[NH+](C)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H25NO2/c1-13(2)14-5-7-15(8-6-14)18-12-11-17-10-9-16(3)4/h5-8,13H,9-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.95576  SlogP: 1.3499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721119  Sterimol/B1: 3.70561  Sterimol/B2: 3.82735  Sterimol/B3: 3.98176
  Sterimol/B4: 5.02738  Sterimol/L: 16.2597 
 
 Surface and Volume Properties
  Accessible surface: 567.339  Positive charged surface: 469.713  Negative charged surface: 97.6256  Volume: 286.75
  Hydrophobic surface: 474.363  Hydrophilic surface: 92.976
 
 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:


MMs00719398
CHEMBRIDGE-ZINC02822626