MMsINC Database Search


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MMsINC code: MMs00947489

Type: Neutral
Formula: C₂₂H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C22H20F3N3O2/c1-29-18-8-7-15(11-19(18)30-2)17-12-20(22(23,24)25)27-21(26-17)28-10-9-14-5-3-4-6-16(14)13-28/h3-8,11-12H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.738 kcal/mol

Physical Properties
Molecular Weight: 415.415 g/mol	logS: -6.47407	SlogP: 5.32017	Reactive groups: 0

Topological Properties
Globularity: 0.0351871	Sterimol/B1: 2.91934	Sterimol/B2: 3.78294	Sterimol/B3: 5.08278
Sterimol/B4: 7.96074	Sterimol/L: 18.259

Surface and Volume Properties
Accessible surface: 669.803	Positive charged surface: 410.1	Negative charged surface: 253.739	Volume: 367.875
Hydrophobic surface: 516.771	Hydrophilic surface: 153.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.