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ENAMINE-ZINC06785080

 MMsINC code: MMs01696143
Type: Tautomer
Formula: C21H24ClFN2O3
SMILES:   Clc1ccc(OCC(=O)NCC(N2CCOCC2)c2ccc(F)cc2)cc1C
InChI:   InChI=1/C21H24ClFN2O3/c1-15-12-18(6-7-19(15)22)28-14-21(26)24-13-20(25-8-10-27-11-9-25)16-2-4-17(23)5-3-16/h2-7,12,20H,8-11,13-14H2,1H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.885 g/mol  logS: -4.75484  SlogP: 3.45152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445954  Sterimol/B1: 3.32037  Sterimol/B2: 4.02723  Sterimol/B3: 4.24947
  Sterimol/B4: 7.93308  Sterimol/L: 19.4482 
 
 Surface and Volume Properties
  Accessible surface: 681.227  Positive charged surface: 422.174  Negative charged surface: 259.053  Volume: 374.5
  Hydrophobic surface: 619.395  Hydrophilic surface: 61.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01696142
ENAMINE-ZINC06785080