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CHEMDIV-ZINC04711870

 MMsINC code: MMs00943329
Type: Ionized
Formula: C15H20ClFN3O2+
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCC[NH+](C)C)ccc1F
InChI:   InChI=1/C15H19ClFN3O2/c1-19(2)6-5-18-15(22)10-7-14(21)20(9-10)11-3-4-13(17)12(16)8-11/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,22)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.795 g/mol  logS: -2.34356  SlogP: 0.0927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090851  Sterimol/B1: 3.66872  Sterimol/B2: 4.58597  Sterimol/B3: 4.66132
  Sterimol/B4: 4.98223  Sterimol/L: 16.4296 
 
 Surface and Volume Properties
  Accessible surface: 574.345  Positive charged surface: 375.887  Negative charged surface: 198.457  Volume: 301.75
  Hydrophobic surface: 438.306  Hydrophilic surface: 136.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs00943328
CHEMDIV-ZINC04711870