MMsINC Database Search


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

MMsINC code: MMs02105911

Type: Neutral
Formula: C₁₈H₂₀F₃N₃O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)Cc1ccc(NC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C18H20F3N3O2/c1-17(2,3)23-16(26)22-14-7-4-12(5-8-14)10-24-11-13(18(19,20)21)6-9-15(24)25/h4-9,11H,10H2,1-3H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9694 kcal/mol

Physical Properties
Molecular Weight: 367.371 g/mol	logS: -4.46977	SlogP: 4.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0625017	Sterimol/B1: 2.81434	Sterimol/B2: 4.35183	Sterimol/B3: 4.41759
Sterimol/B4: 5.00013	Sterimol/L: 18.2975

Surface and Volume Properties
Accessible surface: 601.601	Positive charged surface: 321.726	Negative charged surface: 279.875	Volume: 327.125
Hydrophobic surface: 357.688	Hydrophilic surface: 243.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.