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MMsINC code: MMs01844292

Type: Neutral
Formula: C₂₃H₂₅F₂N₄+

SMILES:

FC(F)c1nc(nc(c1)-c1ccc(cc1)C)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H24F2N4/c1-17-7-9-19(10-8-17)20-15-21(22(24)25)27-23(26-20)29-13-11-28(12-14-29)16-18-5-3-2-4-6-18/h2-10,15,22H,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7647 kcal/mol

Physical Properties
Molecular Weight: 395.477 g/mol	logS: -6.13082	SlogP: 3.65662	Reactive groups: 0

Topological Properties
Globularity: 0.0401619	Sterimol/B1: 2.10647	Sterimol/B2: 3.44241	Sterimol/B3: 3.76209
Sterimol/B4: 10.6667	Sterimol/L: 17.8499

Surface and Volume Properties
Accessible surface: 697.388	Positive charged surface: 441.29	Negative charged surface: 251.552	Volume: 387.625
Hydrophobic surface: 565.523	Hydrophilic surface: 131.865

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

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Ions/Tautomers related molecules

MMs01844293
IBS-ZINC02364691