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ASINEX-ZINC04413460

 MMsINC code: MMs00334229
Type: Ionized
Formula: C16H20ClN2O2+
SMILES:   Clc1cc(cc(OC)c1OCC)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C16H19ClN2O2/c1-3-21-16-14(17)7-13(8-15(16)20-2)11-19-10-12-5-4-6-18-9-12/h4-9,19H,3,10-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.801 g/mol  logS: -2.77301  SlogP: 2.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743685  Sterimol/B1: 3.11667  Sterimol/B2: 4.37496  Sterimol/B3: 4.7794
  Sterimol/B4: 6.23156  Sterimol/L: 17.3621 
 
 Surface and Volume Properties
  Accessible surface: 580.984  Positive charged surface: 414.584  Negative charged surface: 166.4  Volume: 302
  Hydrophobic surface: 500.774  Hydrophilic surface: 80.21
 
 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:


MMs00334228
ASINEX-ZINC04413460