MMsINC Database Search


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

MMsINC code: MMs02276192

Type: Neutral
Formula: C₂₀H₂₂F₂N₂O₃

SMILES:

FCCN(CCF)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C20H22F2N2O3/c21-10-12-24(13-11-22)17-8-6-15(7-9-17)14-18(20(26)27)23-19(25)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H,23,25)(H,26,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.433 kcal/mol

Physical Properties
Molecular Weight: 376.403 g/mol	logS: -3.93101	SlogP: 2.85767	Reactive groups: 1

Topological Properties
Globularity: 0.169622	Sterimol/B1: 2.51028	Sterimol/B2: 4.1268	Sterimol/B3: 4.75558
Sterimol/B4: 10.2172	Sterimol/L: 13.6137

Surface and Volume Properties
Accessible surface: 637.695	Positive charged surface: 363.829	Negative charged surface: 273.866	Volume: 352.125
Hydrophobic surface: 432.904	Hydrophilic surface: 204.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02276193
NCID-ZINC01631142