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ASINEX-ZINC00784589

 MMsINC code: MMs00163167
Type: Ionized
Formula: C16H21N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C16H20N2O3/c1-19-14-7-13(8-15(20-2)16(14)21-3)11-18-10-12-5-4-6-17-9-12/h4-9,18H,10-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -1.76189  SlogP: 1.9038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803284  Sterimol/B1: 2.26157  Sterimol/B2: 3.32262  Sterimol/B3: 4.15929
  Sterimol/B4: 9.48362  Sterimol/L: 16.2573 
 
 Surface and Volume Properties
  Accessible surface: 582.264  Positive charged surface: 487.786  Negative charged surface: 94.4774  Volume: 296.125
  Hydrophobic surface: 512.974  Hydrophilic surface: 69.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00163166
ASINEX-ZINC00784589