MMsINC Database Search


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

MMsINC code: MMs00836186

Type: Neutral
Formula: C₁₇H₂₀F₃N₃+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C17H18F3N3/c18-17(19,20)15-6-7-16(21-12-15)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.371 kcal/mol

Physical Properties
Molecular Weight: 323.362 g/mol	logS: -3.18781	SlogP: 2.0025	Reactive groups: 0

Topological Properties
Globularity: 0.0530636	Sterimol/B1: 2.55352	Sterimol/B2: 3.22231	Sterimol/B3: 4.43873
Sterimol/B4: 5.14569	Sterimol/L: 17.4888

Surface and Volume Properties
Accessible surface: 556.154	Positive charged surface: 347.189	Negative charged surface: 208.965	Volume: 301.125
Hydrophobic surface: 386.115	Hydrophilic surface: 170.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00836187
CHEMDIV-ZINC00180455