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MAYBRIDGE-ZINC04324793

 MMsINC code: MMs02166899
Type: Neutral
Formula: C19H22F3N5O2
SMILES:   FC(F)(F)c1nc(ncc1)N1CCN(CC1)CCNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C19H22F3N5O2/c1-29-15-4-2-3-14(13-15)17(28)23-7-8-26-9-11-27(12-10-26)18-24-6-5-16(25-18)19(20,21)22/h2-6,13H,7-12H2,1H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.412 g/mol  logS: -4.06394  SlogP: 2.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212538  Sterimol/B1: 2.91952  Sterimol/B2: 3.5954  Sterimol/B3: 3.90675
  Sterimol/B4: 5.71739  Sterimol/L: 22.3673 
 
 Surface and Volume Properties
  Accessible surface: 684.092  Positive charged surface: 454.022  Negative charged surface: 230.07  Volume: 360.125
  Hydrophobic surface: 491.696  Hydrophilic surface: 192.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02166900
MAYBRIDGE-ZINC04324793