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CHEMBRIDGE-ZINC02573286

 MMsINC code: MMs00712436
Type: Ionized
Formula: C17H22NO2+
SMILES:   O(C)c1ccccc1C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C17H21NO2/c1-19-16-9-7-14(8-10-16)11-12-18-13-15-5-3-4-6-17(15)20-2/h3-10,18H,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.368 g/mol  logS: -3.03112  SlogP: 2.27627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311104  Sterimol/B1: 3.03528  Sterimol/B2: 3.54123  Sterimol/B3: 3.93303
  Sterimol/B4: 5.47089  Sterimol/L: 18.7223 
 
 Surface and Volume Properties
  Accessible surface: 565.454  Positive charged surface: 420.574  Negative charged surface: 144.879  Volume: 292.125
  Hydrophobic surface: 532.423  Hydrophilic surface: 33.031
 
 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:


MMs00712435
CHEMBRIDGE-ZINC02573286