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MMsINC code: MMs00850449

Type: Ionized
Formula: C₁₆H₁₉FN₃O₃+

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H18FN3O3/c17-13-3-1-12(2-4-13)15-11-14(19-23-15)16(21)18-5-6-20-7-9-22-10-8-20/h1-4,11H,5-10H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2651 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -3.18542	SlogP: 0.1256	Reactive groups: 0

Topological Properties
Globularity: 0.0207145	Sterimol/B1: 2.4783	Sterimol/B2: 2.92815	Sterimol/B3: 3.57826
Sterimol/B4: 4.96434	Sterimol/L: 19.6373

Surface and Volume Properties
Accessible surface: 571.723	Positive charged surface: 379.884	Negative charged surface: 191.839	Volume: 296.375
Hydrophobic surface: 454.99	Hydrophilic surface: 116.733

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00850448
CHEMDIV-ZINC00423581