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MMsINC code: MMs01955918

Type: Neutral
Formula: C₂₄H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)COc1cc(O)c(cc1)-c1nc(ncc1-c1ccc(OC)cc1)N

InChI:

InChI=1/C24H20FN3O3/c1-30-18-8-4-16(5-9-18)21-13-27-24(26)28-23(21)20-11-10-19(12-22(20)29)31-14-15-2-6-17(25)7-3-15/h2-13,29H,14H2,1H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0529 kcal/mol

Physical Properties
Molecular Weight: 417.44 g/mol	logS: -7.23361	SlogP: 5.0915	Reactive groups: 0

Topological Properties
Globularity: 0.067568	Sterimol/B1: 2.47423	Sterimol/B2: 3.0592	Sterimol/B3: 4.40829
Sterimol/B4: 11.0799	Sterimol/L: 18.1935

Surface and Volume Properties
Accessible surface: 688.36	Positive charged surface: 440.254	Negative charged surface: 242.981	Volume: 389.125
Hydrophobic surface: 525.434	Hydrophilic surface: 162.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.