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CHEMBRIDGE-ZINC02822399

 MMsINC code: MMs00719266
Type: Ionized
Formula: C20H28NO+
SMILES:   O(CCCC[NH+](Cc1ccccc1)C)c1cc(ccc1)CC
InChI:   InChI=1/C20H27NO/c1-3-18-12-9-13-20(16-18)22-15-8-7-14-21(2)17-19-10-5-4-6-11-19/h4-6,9-13,16H,3,7-8,14-15,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -4.46934  SlogP: 3.38927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329661  Sterimol/B1: 2.24204  Sterimol/B2: 3.52905  Sterimol/B3: 3.55817
  Sterimol/B4: 6.01745  Sterimol/L: 21.2667 
 
 Surface and Volume Properties
  Accessible surface: 647.321  Positive charged surface: 464.292  Negative charged surface: 183.029  Volume: 339.875
  Hydrophobic surface: 586.067  Hydrophilic surface: 61.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00719265
CHEMBRIDGE-ZINC02822399