MMsINC Database Search


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

MMsINC code: MMs00600469

Type: Neutral
Formula: C₂₀H₁₇F₂NO

SMILES:

Fc1cc(NCc2ccc(OCc3ccccc3)cc2)ccc1F

InChI:

InChI=1/C20H17F2NO/c21-19-11-8-17(12-20(19)22)23-13-15-6-9-18(10-7-15)24-14-16-4-2-1-3-5-16/h1-12,23H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6088 kcal/mol

Physical Properties
Molecular Weight: 325.358 g/mol	logS: -5.35748	SlogP: 5.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0294866	Sterimol/B1: 3.63081	Sterimol/B2: 3.64057	Sterimol/B3: 3.79028
Sterimol/B4: 3.91565	Sterimol/L: 20.6372

Surface and Volume Properties
Accessible surface: 600.652	Positive charged surface: 318.665	Negative charged surface: 281.986	Volume: 310.5
Hydrophobic surface: 572.037	Hydrophilic surface: 28.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.