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ENAMINE-ZINC06862581

 MMsINC code: MMs01707478
Type: Neutral
Formula: C20H25ClN2O4
SMILES:   Clc1cc(cc(OC)c1OC)C(=O)NCC(N(C)C)c1ccccc1OC
InChI:   InChI=1/C20H25ClN2O4/c1-23(2)16(14-8-6-7-9-17(14)25-3)12-22-20(24)13-10-15(21)19(27-5)18(11-13)26-4/h6-11,16H,12H2,1-5H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.883 g/mol  logS: -4.08223  SlogP: 3.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121763  Sterimol/B1: 2.7314  Sterimol/B2: 3.62554  Sterimol/B3: 5.99921
  Sterimol/B4: 7.64508  Sterimol/L: 18.2231 
 
 Surface and Volume Properties
  Accessible surface: 655.801  Positive charged surface: 471.411  Negative charged surface: 184.39  Volume: 371.25
  Hydrophobic surface: 603.252  Hydrophilic surface: 52.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01707479
ENAMINE-ZINC06862581