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MAYBRIDGE-ZINC04299457

 MMsINC code: MMs02163221
Type: Neutral
Formula: C18H20F3N5O
SMILES:   FC(F)(F)c1nc(ncc1)NCCNCC(O)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C18H20F3N5O/c19-18(20,21)16-5-7-23-17(25-16)24-9-8-22-11-14(27)12-26-10-6-13-3-1-2-4-15(13)26/h1-7,10,14,22,27H,8-9,11-12H2,(H,23,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.386 g/mol  logS: -3.43806  SlogP: 3.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409303  Sterimol/B1: 2.43724  Sterimol/B2: 3.42783  Sterimol/B3: 4.1412
  Sterimol/B4: 6.21524  Sterimol/L: 20.9479 
 
 Surface and Volume Properties
  Accessible surface: 657.888  Positive charged surface: 389.735  Negative charged surface: 262.31  Volume: 338
  Hydrophobic surface: 440.836  Hydrophilic surface: 217.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02163222
MAYBRIDGE-ZINC04299457