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COMGENEX-ZINC04378971

 MMsINC code: MMs01134709
Type: Ionized
Formula: C22H23ClFN4O+
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCC[NH+]1CCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C22H22ClFN4O/c23-18-5-1-2-6-20(18)28-21(22(29)25-11-14-27-12-3-4-13-27)15-19(26-28)16-7-9-17(24)10-8-16/h1-2,5-10,15H,3-4,11-14H2,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.904 g/mol  logS: -5.68817  SlogP: 2.7403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397004  Sterimol/B1: 2.17181  Sterimol/B2: 3.59034  Sterimol/B3: 5.10056
  Sterimol/B4: 7.92944  Sterimol/L: 19.3795 
 
 Surface and Volume Properties
  Accessible surface: 666.656  Positive charged surface: 396.752  Negative charged surface: 269.904  Volume: 389.625
  Hydrophobic surface: 589.904  Hydrophilic surface: 76.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01134708
COMGENEX-ZINC04378971