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IBS-ZINC02274248

 MMsINC code: MMs01821213
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)NCCCC
InChI:   InChI=1/C18H21F3N4O/c1-2-3-9-22-17(26)14-11-16-23-13(12-7-5-4-6-8-12)10-15(18(19,20)21)25(16)24-14/h4-8,11,13,15,23H,2-3,9-10H2,1H3,(H,22,26)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -4.3674  SlogP: 4.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954629  Sterimol/B1: 3.05221  Sterimol/B2: 4.96361  Sterimol/B3: 5.36465
  Sterimol/B4: 5.89594  Sterimol/L: 18.2657 
 
 Surface and Volume Properties
  Accessible surface: 618.384  Positive charged surface: 361.819  Negative charged surface: 256.565  Volume: 329.75
  Hydrophobic surface: 412.478  Hydrophilic surface: 205.906
 
 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: no related molecules available.