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ASINEX-ZINC04998082

 MMsINC code: MMs00427433
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(CC)c1cc(ccc1OCC)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C17H22N2O2/c1-3-20-16-9-8-14(11-17(16)21-4-2)12-18-13-15-7-5-6-10-19-15/h5-11,18H,3-4,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.51885  SlogP: 2.6754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740851  Sterimol/B1: 2.50912  Sterimol/B2: 3.15152  Sterimol/B3: 4.48635
  Sterimol/B4: 8.65671  Sterimol/L: 17.0867 
 
 Surface and Volume Properties
  Accessible surface: 610.393  Positive charged surface: 462.152  Negative charged surface: 148.241  Volume: 305.5
  Hydrophobic surface: 525.97  Hydrophilic surface: 84.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00427432
ASINEX-ZINC04998082