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MMsINC code: MMs01854360

Type: Ionized
Formula: C₂₀H₂₄F₃N₄O+

SMILES:

FC(F)(F)c1nn(c2c1CCCC2)-c1ccc(cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C20H23F3N4O/c1-25-10-12-26(13-11-25)19(28)14-6-8-15(9-7-14)27-17-5-3-2-4-16(17)18(24-27)20(21,22)23/h6-9H,2-5,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.798 kcal/mol

Physical Properties
Molecular Weight: 393.433 g/mol	logS: -3.89955	SlogP: 2.05184	Reactive groups: 0

Topological Properties
Globularity: 0.0628593	Sterimol/B1: 2.23009	Sterimol/B2: 4.83618	Sterimol/B3: 5.41587
Sterimol/B4: 5.97028	Sterimol/L: 18.2341

Surface and Volume Properties
Accessible surface: 641.849	Positive charged surface: 428.969	Negative charged surface: 212.88	Volume: 356.5
Hydrophobic surface: 450.812	Hydrophilic surface: 191.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01854359
IBS-ZINC02408413