MMsINC Database Search


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MMsINC code: MMs01322138

Type: Neutral
Formula: C₂₂H₂₃F₃N₄O₂

SMILES:

FC(F)(F)c1c2c(nc(N3CCC(CC3)C(OCC)=O)c1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H23F3N4O2/c1-3-31-21(30)15-9-11-28(12-10-15)18-13-17(22(23,24)25)19-14(2)27-29(20(19)26-18)16-7-5-4-6-8-16/h4-8,13,15H,3,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.676 kcal/mol

Physical Properties
Molecular Weight: 432.446 g/mol	logS: -6.01724	SlogP: 4.83872	Reactive groups: 0

Topological Properties
Globularity: 0.0317355	Sterimol/B1: 2.48581	Sterimol/B2: 4.33289	Sterimol/B3: 6.23969
Sterimol/B4: 7.43962	Sterimol/L: 18.6874

Surface and Volume Properties
Accessible surface: 683.842	Positive charged surface: 403.246	Negative charged surface: 275.846	Volume: 387.375
Hydrophobic surface: 514.693	Hydrophilic surface: 169.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.