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IBS-ZINC02299672

 MMsINC code: MMs01827201
Type: Neutral
Formula: C21H22F3N3O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC(O)c2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C21H22F3N3O/c22-21(23,24)15-4-3-5-16(12-15)27-10-8-26(9-11-27)14-20(28)18-13-25-19-7-2-1-6-17(18)19/h1-7,12-13,20,25,28H,8-11,14H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.421 g/mol  logS: -4.27083  SlogP: 4.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553564  Sterimol/B1: 2.50312  Sterimol/B2: 3.19573  Sterimol/B3: 4.7725
  Sterimol/B4: 6.54671  Sterimol/L: 19.5088 
 
 Surface and Volume Properties
  Accessible surface: 627.63  Positive charged surface: 346.491  Negative charged surface: 276.875  Volume: 354.125
  Hydrophobic surface: 429.212  Hydrophilic surface: 198.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01827202
IBS-ZINC02299672