MMsINC Database Search


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MMsINC code: MMs01435853

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCC(CC1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C20H22F3N3O/c1-13-4-3-5-17(14(13)2)25-19(27)15-8-10-26(11-9-15)18-7-6-16(12-24-18)20(21,22)23/h3-7,12,15H,8-11H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.091 kcal/mol

Physical Properties
Molecular Weight: 377.41 g/mol	logS: -4.36164	SlogP: 4.88384	Reactive groups: 0

Topological Properties
Globularity: 0.0412097	Sterimol/B1: 3.03623	Sterimol/B2: 3.14795	Sterimol/B3: 3.75966
Sterimol/B4: 5.44245	Sterimol/L: 20.0479

Surface and Volume Properties
Accessible surface: 621.563	Positive charged surface: 365.905	Negative charged surface: 255.658	Volume: 343.25
Hydrophobic surface: 474.018	Hydrophilic surface: 147.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.