MMsINC Database Search


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

MMsINC code: MMs02258184

Type: Ionized
Formula: C₁₆H₁₇F₄N₂O+

SMILES:

Fc1c2nc(cc(c2ccc1)C(O)C1[NH2+]CCCC1)C(F)(F)F

InChI:

InChI=1/C16H16F4N2O/c17-11-5-3-4-9-10(15(23)12-6-1-2-7-21-12)8-13(16(18,19)20)22-14(9)11/h3-5,8,12,15,21,23H,1-2,6-7H2/p+1/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.898 kcal/mol

Physical Properties
Molecular Weight: 329.317 g/mol	logS: -3.74559	SlogP: 2.949	Reactive groups: 0

Topological Properties
Globularity: 0.188492	Sterimol/B1: 2.50244	Sterimol/B2: 3.9978	Sterimol/B3: 4.51234
Sterimol/B4: 8.6422	Sterimol/L: 13.0291

Surface and Volume Properties
Accessible surface: 523.451	Positive charged surface: 289.929	Negative charged surface: 230.174	Volume: 283.125
Hydrophobic surface: 344.95	Hydrophilic surface: 178.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02258183
NCID-ZINC01606164