MMsINC Database Search


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MMsINC code: MMs01066135

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1)CNC(=O)c1ccc(cc1)-c1oc(C)c(n1)COc1ccccc1

InChI:

InChI=1/C25H21FN2O3/c1-17-23(16-30-22-8-3-2-4-9-22)28-25(31-17)20-12-10-19(11-13-20)24(29)27-15-18-6-5-7-21(26)14-18/h2-14H,15-16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7277 kcal/mol

Physical Properties
Molecular Weight: 416.452 g/mol	logS: -7.37867	SlogP: 5.83092	Reactive groups: 0

Topological Properties
Globularity: 0.03434	Sterimol/B1: 2.30236	Sterimol/B2: 3.97245	Sterimol/B3: 4.1165
Sterimol/B4: 8.80689	Sterimol/L: 20.7443

Surface and Volume Properties
Accessible surface: 746.018	Positive charged surface: 409.749	Negative charged surface: 336.269	Volume: 396.875
Hydrophobic surface: 661.22	Hydrophilic surface: 84.798

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.