MMsINC Database Search


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MMsINC code: MMs00923384

Type: Neutral
Formula: C₂₂H₂₀F₄N₄O

SMILES:

Fc1ccc(N2CCN(CC2)c2nc(cc(n2)C(F)(F)F)-c2ccccc2OC)cc1

InChI:

InChI=1/C22H20F4N4O/c1-31-19-5-3-2-4-17(19)18-14-20(22(24,25)26)28-21(27-18)30-12-10-29(11-13-30)16-8-6-15(23)7-9-16/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.416 kcal/mol

Physical Properties
Molecular Weight: 432.421 g/mol	logS: -6.63749	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.0350048	Sterimol/B1: 2.00637	Sterimol/B2: 2.66058	Sterimol/B3: 3.9499
Sterimol/B4: 10.1084	Sterimol/L: 18.8856

Surface and Volume Properties
Accessible surface: 661.939	Positive charged surface: 370.529	Negative charged surface: 285.439	Volume: 373.875
Hydrophobic surface: 512.648	Hydrophilic surface: 149.291

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.