MMsINC Database Search


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

MMsINC code: MMs00241146

Type: Neutral
Formula: C₂₀H₂₀F₃N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)N1CCC(NC(=O)C)(CC1)c1ccc(F)cc1

InChI:

InChI=1/C20H20F3N3O2/c1-13(27)25-20(14-2-4-15(21)5-3-14)8-10-26(11-9-20)19(28)24-18-7-6-16(22)12-17(18)23/h2-7,12H,8-11H2,1H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0658 kcal/mol

Physical Properties
Molecular Weight: 391.393 g/mol	logS: -4.70735	SlogP: 4.0747	Reactive groups: 0

Topological Properties
Globularity: 0.0969552	Sterimol/B1: 2.21159	Sterimol/B2: 3.57212	Sterimol/B3: 4.50661
Sterimol/B4: 8.68287	Sterimol/L: 17.628

Surface and Volume Properties
Accessible surface: 611.331	Positive charged surface: 334.195	Negative charged surface: 277.137	Volume: 344.25
Hydrophobic surface: 555.461	Hydrophilic surface: 55.87

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.