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ENAMINE-ZINC03352628

 MMsINC code: MMs01390550
Type: Neutral
Formula: C20H23Cl2N2O3+
SMILES:   Clc1cc(ccc1Cl)C(=O)NCC([NH+]1CCOCC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H22Cl2N2O3/c1-26-16-5-2-14(3-6-16)19(24-8-10-27-11-9-24)13-23-20(25)15-4-7-17(21)18(22)12-15/h2-7,12,19H,8-11,13H2,1H3,(H,23,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.321 g/mol  logS: -4.98285  SlogP: 2.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980977  Sterimol/B1: 2.43121  Sterimol/B2: 3.44327  Sterimol/B3: 4.02791
  Sterimol/B4: 11.3995  Sterimol/L: 16.7791 
 
 Surface and Volume Properties
  Accessible surface: 657.116  Positive charged surface: 413.372  Negative charged surface: 243.744  Volume: 380
  Hydrophobic surface: 582.904  Hydrophilic surface: 74.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01390551
ENAMINE-ZINC03352628