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PUBCHEM-ZINC00295328

 MMsINC code: MMs02651368
Type: Ionized
Formula: C18H23N2O+
SMILES:   Oc1cc(ccc1)C[NH+]1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C18H22N2O/c1-15-5-2-3-8-18(15)20-11-9-19(10-12-20)14-16-6-4-7-17(21)13-16/h2-8,13,21H,9-12,14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.395 g/mol  logS: -2.90105  SlogP: 1.87212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926749  Sterimol/B1: 2.06393  Sterimol/B2: 3.71531  Sterimol/B3: 4.23847
  Sterimol/B4: 6.55969  Sterimol/L: 16.3532 
 
 Surface and Volume Properties
  Accessible surface: 541.473  Positive charged surface: 373.094  Negative charged surface: 168.38  Volume: 303.125
  Hydrophobic surface: 465.049  Hydrophilic surface: 76.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02651367
PUBCHEM-ZINC00295328