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MMsINC code: MMs00325162

Type: Ionized
Formula: C₂₁H₂₂F₃N₄O+

SMILES:

FC(F)(F)c1ccccc1NC(=O)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H21F3N4O/c22-21(23,24)15-5-1-2-6-16(15)25-19(29)13-28-11-9-14(10-12-28)20-26-17-7-3-4-8-18(17)27-20/h1-8,14H,9-13H2,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.056 kcal/mol

Physical Properties
Molecular Weight: 403.428 g/mol	logS: -5.02485	SlogP: 3.2942	Reactive groups: 0

Topological Properties
Globularity: 0.0286839	Sterimol/B1: 3.07482	Sterimol/B2: 3.35335	Sterimol/B3: 3.85294
Sterimol/B4: 6.49107	Sterimol/L: 20.8773

Surface and Volume Properties
Accessible surface: 661.895	Positive charged surface: 375.844	Negative charged surface: 286.051	Volume: 364.75
Hydrophobic surface: 483.137	Hydrophilic surface: 178.758

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00325161
ASINEX-ZINC04315258