MMsINC Database Search


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MMsINC code: MMs01066122

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1ccc(cc1)-c1oc(C)c(n1)COc1ccccc1

InChI:

InChI=1/C25H21FN2O3/c1-17-23(16-30-22-5-3-2-4-6-22)28-25(31-17)20-11-9-19(10-12-20)24(29)27-15-18-7-13-21(26)14-8-18/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)=94.1568 kcal/mol

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

Topological Properties
Globularity: 0.0336393	Sterimol/B1: 2.30076	Sterimol/B2: 3.74064	Sterimol/B3: 4.10604
Sterimol/B4: 9.04783	Sterimol/L: 20.7454

Surface and Volume Properties
Accessible surface: 745.808	Positive charged surface: 410.484	Negative charged surface: 335.324	Volume: 394.75
Hydrophobic surface: 661.01	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.