MMsINC Database Search


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

MMsINC code: MMs01551560

Type: Ionized
Formula: C₁₆H₂₂F₃N₂O+

SMILES:

FC(F)(F)c1cc(NC(=O)CC[NH+]2CCCCCC2)ccc1

InChI:

InChI=1/C16H21F3N2O/c17-16(18,19)13-6-5-7-14(12-13)20-15(22)8-11-21-9-3-1-2-4-10-21/h5-7,12H,1-4,8-11H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0955 kcal/mol

Physical Properties
Molecular Weight: 315.359 g/mol	logS: -3.35486	SlogP: 2.8044	Reactive groups: 0

Topological Properties
Globularity: 0.0367518	Sterimol/B1: 2.47241	Sterimol/B2: 3.01387	Sterimol/B3: 3.71967
Sterimol/B4: 6.17173	Sterimol/L: 17.0738

Surface and Volume Properties
Accessible surface: 553.066	Positive charged surface: 345.089	Negative charged surface: 207.977	Volume: 295.75
Hydrophobic surface: 392.039	Hydrophilic surface: 161.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01551559
ENAMINE-ZINC04747124