MMsINC Database Search


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

MMsINC code: MMs02122480

Type: Neutral
Formula: C₂₀H₁₈F₂N₂O₂

SMILES:

Fc1cc(F)ccc1-n1nccc1C(Cc1ccccc1)C(OCC)=O

InChI:

InChI=1/C20H18F2N2O2/c1-2-26-20(25)16(12-14-6-4-3-5-7-14)18-10-11-23-24(18)19-9-8-15(21)13-17(19)22/h3-11,13,16H,2,12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.716 kcal/mol

Physical Properties
Molecular Weight: 356.372 g/mol	logS: -4.75601	SlogP: 4.03987	Reactive groups: 0

Topological Properties
Globularity: 0.398728	Sterimol/B1: 2.53537	Sterimol/B2: 3.79074	Sterimol/B3: 7.42931
Sterimol/B4: 8.18516	Sterimol/L: 13.6875

Surface and Volume Properties
Accessible surface: 582.835	Positive charged surface: 341.453	Negative charged surface: 241.382	Volume: 328.125
Hydrophobic surface: 536.365	Hydrophilic surface: 46.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.