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MAYBRIDGE-ZINC04324792

 MMsINC code: MMs02166897
Type: Neutral
Formula: C18H20F3N5O
SMILES:   FC(F)(F)c1nc(ncc1)N1CCN(CC1)CCNC(=O)c1ccccc1
InChI:   InChI=1/C18H20F3N5O/c19-18(20,21)15-6-7-23-17(24-15)26-12-10-25(11-13-26)9-8-22-16(27)14-4-2-1-3-5-14/h1-7H,8-13H2,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.386 g/mol  logS: -4.01356  SlogP: 2.3589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266315  Sterimol/B1: 3.18181  Sterimol/B2: 3.50231  Sterimol/B3: 4.48204
  Sterimol/B4: 4.5537  Sterimol/L: 20.8014 
 
 Surface and Volume Properties
  Accessible surface: 640.95  Positive charged surface: 395.134  Negative charged surface: 245.816  Volume: 334.875
  Hydrophobic surface: 457.071  Hydrophilic surface: 183.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02166898
MAYBRIDGE-ZINC04324792