MMsINC Database Search


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

MMsINC code: MMs01138166

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

Fc1ccccc1-n1c(cc(C(=O)NCCCOC)c1C)-c1ccccc1

InChI:

InChI=1/C22H23FN2O2/c1-16-18(22(26)24-13-8-14-27-2)15-21(17-9-4-3-5-10-17)25(16)20-12-7-6-11-19(20)23/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.477 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -5.04006	SlogP: 4.35812	Reactive groups: 0

Topological Properties
Globularity: 0.0319428	Sterimol/B1: 1.969	Sterimol/B2: 3.5992	Sterimol/B3: 3.90796
Sterimol/B4: 9.65648	Sterimol/L: 19.2712

Surface and Volume Properties
Accessible surface: 656.819	Positive charged surface: 423.347	Negative charged surface: 233.471	Volume: 362
Hydrophobic surface: 603.477	Hydrophilic surface: 53.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.