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IBS-ZINC00293332

 MMsINC code: MMs01734500
Type: Ionized
Formula: C20H23N2O+
SMILES:   O(C)c1ccc(cc1C)C[NH+]1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H22N2O/c1-14-11-15(7-8-20(14)23-2)12-22-10-9-17-16-5-3-4-6-18(16)21-19(17)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.417 g/mol  logS: -3.83738  SlogP: 3.15889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099674  Sterimol/B1: 2.07708  Sterimol/B2: 4.43044  Sterimol/B3: 5.45296
  Sterimol/B4: 6.57866  Sterimol/L: 17.4022 
 
 Surface and Volume Properties
  Accessible surface: 591.247  Positive charged surface: 427.345  Negative charged surface: 158.608  Volume: 320.375
  Hydrophobic surface: 540.638  Hydrophilic surface: 50.609
 
 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:


MMs01734499
IBS-ZINC00293332