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MMsINC code: MMs00892555

Type: Neutral
Formula: C₂₁H₂₂F₂N₄O₂

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1C)cc(cc2)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C21H22F2N4O2/c1-14-25-18-12-15(21(28)24-6-7-26-8-10-29-11-9-26)2-4-20(18)27(14)19-5-3-16(22)13-17(19)23/h2-5,12-13H,6-11H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.735 kcal/mol

Physical Properties
Molecular Weight: 400.429 g/mol	logS: -4.4402	SlogP: 2.67412	Reactive groups: 0

Topological Properties
Globularity: 0.0302939	Sterimol/B1: 2.4808	Sterimol/B2: 3.39924	Sterimol/B3: 4.06666
Sterimol/B4: 7.63044	Sterimol/L: 19.4386

Surface and Volume Properties
Accessible surface: 672.775	Positive charged surface: 432.361	Negative charged surface: 240.414	Volume: 366.125
Hydrophobic surface: 587.664	Hydrophilic surface: 85.111

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

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Ions/Tautomers related molecules

MMs00892556
CHEMDIV-ZINC02926410