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ASINEX-ZINC04887296

 MMsINC code: MMs00394521
Type: Neutral
Formula: C19H26F3N3O
SMILES:   FC(F)(F)c1ccc(NC(=O)NC2CC3N(C(C2)CCC3)CCC)cc1
InChI:   InChI=1/C19H26F3N3O/c1-2-10-25-16-4-3-5-17(25)12-15(11-16)24-18(26)23-14-8-6-13(7-9-14)19(20,21)22/h6-9,15-17H,2-5,10-12H2,1H3,(H2,23,24,26)/t15-,16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.431 g/mol  logS: -4.21814  SlogP: 4.9339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614377  Sterimol/B1: 2.11661  Sterimol/B2: 3.66138  Sterimol/B3: 4.10763
  Sterimol/B4: 8.27512  Sterimol/L: 18.1465 
 
 Surface and Volume Properties
  Accessible surface: 615.989  Positive charged surface: 382.783  Negative charged surface: 233.206  Volume: 340.125
  Hydrophobic surface: 433.206  Hydrophilic surface: 182.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394522
ASINEX-ZINC04887296