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ENAMINE-ZINC05262241

 MMsINC code: MMs01603586
Type: Neutral
Formula: C20H24F3N3O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(O)COc1ccc(cc1)C
InChI:   InChI=1/C20H24F3N3O2/c1-15-2-5-18(6-3-15)28-14-17(27)13-25-8-10-26(11-9-25)19-7-4-16(12-24-19)20(21,22)23/h2-7,12,17,27H,8-11,13-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.425 g/mol  logS: -3.58479  SlogP: 3.28222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236276  Sterimol/B1: 2.99057  Sterimol/B2: 3.80949  Sterimol/B3: 3.82971
  Sterimol/B4: 4.47988  Sterimol/L: 22.4356 
 
 Surface and Volume Properties
  Accessible surface: 676.386  Positive charged surface: 421.741  Negative charged surface: 254.644  Volume: 360.375
  Hydrophobic surface: 503.984  Hydrophilic surface: 172.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01603587
ENAMINE-ZINC05262241