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ASINEX-ZINC04977026

 MMsINC code: MMs00420629
Type: Ionized
Formula: C18H21N2O+
SMILES:   O=C(NC)c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C18H20N2O/c1-19-18(21)16-8-6-14(7-9-16)12-20-11-10-15-4-2-3-5-17(15)13-20/h2-9H,10-13H2,1H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.379 g/mol  logS: -3.32984  SlogP: 1.72017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741835  Sterimol/B1: 3.3701  Sterimol/B2: 3.94643  Sterimol/B3: 4.22241
  Sterimol/B4: 6.18005  Sterimol/L: 16.2942 
 
 Surface and Volume Properties
  Accessible surface: 553.262  Positive charged surface: 388.082  Negative charged surface: 165.18  Volume: 296
  Hydrophobic surface: 481.809  Hydrophilic surface: 71.453
 
 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:


MMs00420628
ASINEX-ZINC04977026