MMsINC Database Search


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

MMsINC code: MMs00685162

Type: Neutral
Formula: C₂₁H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(\N=C/2\Oc3cc(N(CC)CC)ccc3C=C\2C(=O)N)cc1

InChI:

InChI=1/C21H20F3N3O2/c1-3-27(4-2)16-10-5-13-11-17(19(25)28)20(29-18(13)12-16)26-15-8-6-14(7-9-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H2,25,28)/b26-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.267 kcal/mol

Physical Properties
Molecular Weight: 403.404 g/mol	logS: -6.61616	SlogP: 4.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0654702	Sterimol/B1: 2.71352	Sterimol/B2: 4.3987	Sterimol/B3: 5.68907
Sterimol/B4: 7.6669	Sterimol/L: 15.5192

Surface and Volume Properties
Accessible surface: 653.297	Positive charged surface: 356.372	Negative charged surface: 296.926	Volume: 358.625
Hydrophobic surface: 384.055	Hydrophilic surface: 269.242

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.