MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01013774

Type: Neutral
Formula: C₂₅H₂₁FN₂O₃

SMILES:

Fc1cc(NC(=O)c2ccc(cc2)-c2oc(C)c(n2)COc2ccccc2)ccc1C

InChI:

InChI=1/C25H21FN2O3/c1-16-8-13-20(14-22(16)26)27-24(29)18-9-11-19(12-10-18)25-28-23(17(2)31-25)15-30-21-6-4-3-5-7-21/h3-14H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.726 kcal/mol

Physical Properties
Molecular Weight: 416.452 g/mol	logS: -7.5951	SlogP: 6.19524	Reactive groups: 0

Topological Properties
Globularity: 0.0173244	Sterimol/B1: 3.42291	Sterimol/B2: 3.64175	Sterimol/B3: 3.67714
Sterimol/B4: 6.90137	Sterimol/L: 23.611

Surface and Volume Properties
Accessible surface: 738.811	Positive charged surface: 408.496	Negative charged surface: 330.315	Volume: 395.25
Hydrophobic surface: 661.688	Hydrophilic surface: 77.123

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.