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ASINEX-ZINC04907170

 MMsINC code: MMs00402052
Type: Ionized
Formula: C14H20ClN2O3+
SMILES:   Clc1cc(NC(=O)CC[NH+]2CCOCC2)c(OC)cc1
InChI:   InChI=1/C14H19ClN2O3/c1-19-13-3-2-11(15)10-12(13)16-14(18)4-5-17-6-8-20-9-7-17/h2-3,10H,4-9H2,1H3,(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.778 g/mol  logS: -2.41854  SlogP: 0.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337227  Sterimol/B1: 2.41983  Sterimol/B2: 2.76044  Sterimol/B3: 3.69587
  Sterimol/B4: 8.67276  Sterimol/L: 16.2876 
 
 Surface and Volume Properties
  Accessible surface: 554.872  Positive charged surface: 400.879  Negative charged surface: 153.993  Volume: 282.75
  Hydrophobic surface: 474.022  Hydrophilic surface: 80.85
 
 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:


MMs00402051
ASINEX-ZINC04907170