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OTAVA-ZINC05009066

 MMsINC code: MMs02586382
Type: Neutral
Formula: C21H18F3N3O2
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)

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Potential Energy
Epot(MMFF94)=166.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.388 g/mol  logS: -5.09948  SlogP: 5.6071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124877  Sterimol/B1: 2.3931  Sterimol/B2: 3.26942  Sterimol/B3: 5.4022
  Sterimol/B4: 8.8341  Sterimol/L: 16.7971 
 
 Surface and Volume Properties
  Accessible surface: 613.113  Positive charged surface: 362.075  Negative charged surface: 248.99  Volume: 347.5
  Hydrophobic surface: 393.848  Hydrophilic surface: 219.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02586383
OTAVA-ZINC05009066