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PUBCHEM-ZINC00294160

 MMsINC code: MMs02651263
Type: Ionized
Formula: C21H29N2O+
SMILES:   O(CC)c1ccccc1C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C21H28N2O/c1-4-24-21-11-6-5-9-19(21)16-22-12-14-23(15-13-22)20-10-7-8-17(2)18(20)3/h5-11H,4,12-16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.476 g/mol  logS: -4.11451  SlogP: 2.87364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942832  Sterimol/B1: 2.53868  Sterimol/B2: 2.86213  Sterimol/B3: 4.78972
  Sterimol/B4: 8.05595  Sterimol/L: 17.1197 
 
 Surface and Volume Properties
  Accessible surface: 601.299  Positive charged surface: 424.367  Negative charged surface: 176.932  Volume: 356
  Hydrophobic surface: 556.31  Hydrophilic surface: 44.989
 
 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:


MMs02651262
PUBCHEM-ZINC00294160