MMsINC Database Search


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

MMsINC code: MMs00600560

Type: Neutral
Formula: C₂₀H₁₇F₂NO

SMILES:

Fc1cc(NCc2cc(OCc3ccccc3)ccc2)ccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0115 kcal/mol

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

Topological Properties
Globularity: 0.0626942	Sterimol/B1: 2.19966	Sterimol/B2: 3.55874	Sterimol/B3: 4.03149
Sterimol/B4: 7.55964	Sterimol/L: 18.6109

Surface and Volume Properties
Accessible surface: 603.018	Positive charged surface: 320.577	Negative charged surface: 282.441	Volume: 309.5
Hydrophobic surface: 575.063	Hydrophilic surface: 27.955

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.