MMsINC Database Search


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

MMsINC code: MMs02149190

Type: Neutral
Formula: C₂₂H₁₉F₃N₄O

SMILES:

FC(F)(F)c1nn(cc1)-c1ccc(NC(=O)CCn2cc(c3c2cccc3)C)cc1

InChI:

InChI=1/C22H19F3N4O/c1-15-14-28(19-5-3-2-4-18(15)19)12-11-21(30)26-16-6-8-17(9-7-16)29-13-10-20(27-29)22(23,24)25/h2-10,13-14H,11-12H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.116 kcal/mol

Physical Properties
Molecular Weight: 412.415 g/mol	logS: -4.97099	SlogP: 5.76092	Reactive groups: 0

Topological Properties
Globularity: 0.036319	Sterimol/B1: 2.13493	Sterimol/B2: 3.09894	Sterimol/B3: 4.62798
Sterimol/B4: 7.33044	Sterimol/L: 21.388

Surface and Volume Properties
Accessible surface: 690.711	Positive charged surface: 329.762	Negative charged surface: 355.425	Volume: 367.75
Hydrophobic surface: 494.895	Hydrophilic surface: 195.816

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.