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ASINEX-ZINC04614810

 MMsINC code: MMs00356381
Type: Ionized
Formula: C20H24ClN2O3+
SMILES:   Clc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H23ClN2O3/c1-25-18-7-6-15(12-19(18)26-2)14-22-8-10-23(11-9-22)20(24)16-4-3-5-17(21)13-16/h3-7,12-13H,8-11,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.876 g/mol  logS: -4.05031  SlogP: 2.1645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131097  Sterimol/B1: 3.37466  Sterimol/B2: 4.64492  Sterimol/B3: 5.66691
  Sterimol/B4: 6.53568  Sterimol/L: 16.9904 
 
 Surface and Volume Properties
  Accessible surface: 661.056  Positive charged surface: 459.541  Negative charged surface: 201.516  Volume: 362.25
  Hydrophobic surface: 596.039  Hydrophilic surface: 65.017
 
 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:


MMs00356380
ASINEX-ZINC04614810