MMsINC Database Search


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MMsINC code: MMs00960129

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1c(n(nc1C)Cc1ccc(F)cc1)C

InChI:

InChI=1/C22H18F2N4O2/c1-13-21(14(2)28(26-13)12-15-3-7-17(23)8-4-15)25-22(29)19-11-20(30-27-19)16-5-9-18(24)10-6-16/h3-11H,12H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.889 kcal/mol

Physical Properties
Molecular Weight: 408.408 g/mol	logS: -5.86401	SlogP: 5.00014	Reactive groups: 0

Topological Properties
Globularity: 0.0356731	Sterimol/B1: 2.15912	Sterimol/B2: 2.6895	Sterimol/B3: 4.81079
Sterimol/B4: 7.38951	Sterimol/L: 21.383

Surface and Volume Properties
Accessible surface: 677.051	Positive charged surface: 350.483	Negative charged surface: 326.568	Volume: 367.625
Hydrophobic surface: 584.568	Hydrophilic surface: 92.483

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

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Ions/Tautomers related molecules: no related molecules available.