MMsINC Database Search


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MMsINC code: MMs01851881

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccccc1Cn1c2c(nc1C1CC(=O)N(C1)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H22FN3O/c1-17-10-12-20(13-11-17)28-16-19(14-24(28)30)25-27-22-8-4-5-9-23(22)29(25)15-18-6-2-3-7-21(18)26/h2-13,19H,14-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9726 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -5.898	SlogP: 5.31902	Reactive groups: 0

Topological Properties
Globularity: 0.107066	Sterimol/B1: 2.83911	Sterimol/B2: 5.61773	Sterimol/B3: 5.68331
Sterimol/B4: 6.22934	Sterimol/L: 17.7399

Surface and Volume Properties
Accessible surface: 656.663	Positive charged surface: 374.36	Negative charged surface: 282.303	Volume: 385
Hydrophobic surface: 595.676	Hydrophilic surface: 60.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.