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MMsINC code: MMs02061571

Type: Ionized
Formula: C₁₄H₁₈F₂N₃O₃+

SMILES:

Fc1cc(F)ccc1NC(=O)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C14H17F2N3O3/c15-10-1-2-12(11(16)9-10)18-14(21)13(20)17-3-4-19-5-7-22-8-6-19/h1-2,9H,3-8H2,(H,17,20)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9115 kcal/mol

Physical Properties
Molecular Weight: 314.312 g/mol	logS: -2.51448	SlogP: -1.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0625735	Sterimol/B1: 3.49159	Sterimol/B2: 3.777	Sterimol/B3: 4.41467
Sterimol/B4: 4.96523	Sterimol/L: 15.3643

Surface and Volume Properties
Accessible surface: 527.762	Positive charged surface: 372.479	Negative charged surface: 155.284	Volume: 278.25
Hydrophobic surface: 423.52	Hydrophilic surface: 104.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02061570
IFLAB-ZINC04583674