MMsINC Database Search


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

MMsINC code: MMs01122909

Type: Neutral
Formula: C₁₆H₂₀FN₃O

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C16H20FN3O/c1-10(2)11(3)18-16(21)15-9-14(19-20(15)4)12-7-5-6-8-13(12)17/h5-11H,1-4H3,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9245 kcal/mol

Physical Properties
Molecular Weight: 289.354 g/mol	logS: -3.7621	SlogP: 3.3597	Reactive groups: 0

Topological Properties
Globularity: 0.035097	Sterimol/B1: 2.37658	Sterimol/B2: 4.1057	Sterimol/B3: 4.2175
Sterimol/B4: 6.7577	Sterimol/L: 15.8689

Surface and Volume Properties
Accessible surface: 544.501	Positive charged surface: 347.324	Negative charged surface: 197.177	Volume: 286.75
Hydrophobic surface: 436.28	Hydrophilic surface: 108.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.