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IBS-ZINC05246783

 MMsINC code: MMs01934280
Type: Neutral
Formula: C19H24ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(F)cc1)CNCCCNC
InChI:   InChI=1/C19H24ClFN2O2/c1-22-8-3-9-23-12-15-10-17(20)19(18(11-15)24-2)25-13-14-4-6-16(21)7-5-14/h4-7,10-11,22-23H,3,8-9,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.864 g/mol  logS: -3.99202  SlogP: 4.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031478  Sterimol/B1: 2.38468  Sterimol/B2: 4.55731  Sterimol/B3: 4.85075
  Sterimol/B4: 5.80726  Sterimol/L: 21.9886 
 
 Surface and Volume Properties
  Accessible surface: 677.892  Positive charged surface: 469.845  Negative charged surface: 208.047  Volume: 354.5
  Hydrophobic surface: 614.085  Hydrophilic surface: 63.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01934281
IBS-ZINC05246783