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IBS-ZINC06703114

 MMsINC code: MMs01966330
Type: Ionized
Formula: C19H20N3O3+
SMILES:   o1c2c(nc1-c1cc(NC(=O)C[NH+]3CCOCC3)ccc1)cccc2
InChI:   InChI=1/C19H19N3O3/c23-18(13-22-8-10-24-11-9-22)20-15-5-3-4-14(12-15)19-21-16-6-1-2-7-17(16)25-19/h1-7,12H,8-11,13H2,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -5.06762  SlogP: 1.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352177  Sterimol/B1: 3.41303  Sterimol/B2: 3.5195  Sterimol/B3: 4.0559
  Sterimol/B4: 8.8575  Sterimol/L: 17.831 
 
 Surface and Volume Properties
  Accessible surface: 616.738  Positive charged surface: 421.898  Negative charged surface: 194.84  Volume: 325.875
  Hydrophobic surface: 503.449  Hydrophilic surface: 113.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01966329
IBS-ZINC06703114