MMsINC Database Search


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

MMsINC code: MMs03227058

Type: Ionized
Formula: C₁₇H₁₈ClF₃N₃+

SMILES:

Clc1cc(cnc1N1CC[NH+](CC1)Cc1ccccc1)C(F)(F)F

InChI:

InChI=1/C17H17ClF3N3/c18-15-10-14(17(19,20)21)11-22-16(15)24-8-6-23(7-9-24)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8895 kcal/mol

Physical Properties
Molecular Weight: 356.799 g/mol	logS: -3.94649	SlogP: 3.2368	Reactive groups: 0

Topological Properties
Globularity: 0.0650769	Sterimol/B1: 2.32349	Sterimol/B2: 3.37105	Sterimol/B3: 3.93789
Sterimol/B4: 5.75666	Sterimol/L: 17.5142

Surface and Volume Properties
Accessible surface: 571.987	Positive charged surface: 316.852	Negative charged surface: 255.135	Volume: 315
Hydrophobic surface: 427.641	Hydrophilic surface: 144.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03227057
PUBCHEM-ZINC05242758