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IBS-ZINC02289910

 MMsINC code: MMs01824738
Type: Neutral
Formula: C20H20Cl2N2O2
SMILES:   Clc1cc(Cl)cc(C(N2CCOCC2)c2c3c([nH]c2C)cccc3)c1O
InChI:   InChI=1/C20H20Cl2N2O2/c1-12-18(14-4-2-3-5-17(14)23-12)19(24-6-8-26-9-7-24)15-10-13(21)11-16(22)20(15)25/h2-5,10-11,19,23,25H,6-9H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.298 g/mol  logS: -5.02563  SlogP: 5.00582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283565  Sterimol/B1: 2.23903  Sterimol/B2: 4.98538  Sterimol/B3: 6.22311
  Sterimol/B4: 8.09804  Sterimol/L: 13.5869 
 
 Surface and Volume Properties
  Accessible surface: 575.96  Positive charged surface: 316.227  Negative charged surface: 258.92  Volume: 347.875
  Hydrophobic surface: 518.953  Hydrophilic surface: 57.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01824739
IBS-ZINC02289910