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OTAVA-ZINC05009066

 MMsINC code: MMs02586383
Type: Ionized
Formula: C21H17F3N3O2-
SMILES:   FC(F)(F)c1c2ncc(C(=O)[O-])c(Nc3ccc(N4CCCC4)cc3)c2ccc1
InChI:   InChI=1/C21H18F3N3O2/c22-21(23,24)17-5-3-4-15-18(16(20(28)29)12-25-19(15)17)26-13-6-8-14(9-7-13)27-10-1-2-11-27/h3-9,12H,1-2,10-11H2,(H,25,26)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.38 g/mol  logS: -5.35993  SlogP: 4.2724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408396  Sterimol/B1: 2.097  Sterimol/B2: 2.92175  Sterimol/B3: 4.47906
  Sterimol/B4: 8.5758  Sterimol/L: 17.2144 
 
 Surface and Volume Properties
  Accessible surface: 619.211  Positive charged surface: 343.086  Negative charged surface: 272.87  Volume: 347.125
  Hydrophobic surface: 418.188  Hydrophilic surface: 201.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02586382
OTAVA-ZINC05009066