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MMsINC code: MMs00332747

Type: Ionized
Formula: C₂₂H₂₅FN₅O+

SMILES:

Fc1cc2nnn(c2cc1)C1CC[NH+](CC1)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C22H24FN5O/c23-17-7-8-21-19(14-17)24-25-28(21)18-9-12-26(13-10-18)15-22(29)27-11-3-5-16-4-1-2-6-20(16)27/h1-2,4,6-8,14,18H,3,5,9-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9302 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -4.04761	SlogP: 1.86507	Reactive groups: 0

Topological Properties
Globularity: 0.0395285	Sterimol/B1: 2.8766	Sterimol/B2: 3.25786	Sterimol/B3: 4.02296
Sterimol/B4: 7.25277	Sterimol/L: 20.3612

Surface and Volume Properties
Accessible surface: 666.967	Positive charged surface: 420.483	Negative charged surface: 246.484	Volume: 377.875
Hydrophobic surface: 576.76	Hydrophilic surface: 90.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00332746
ASINEX-ZINC04399687