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MMsINC code: MMs01050212

Type: Ionized
Formula: C₁₆H₁₉FN₃O₃+

SMILES:

Fc1ccccc1-c1noc(c1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C16H18FN3O3/c17-13-4-2-1-3-12(13)14-11-15(23-19-14)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)=66.5381 kcal/mol

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

Topological Properties
Globularity: 0.0319905	Sterimol/B1: 2.49622	Sterimol/B2: 2.99131	Sterimol/B3: 4.08835
Sterimol/B4: 5.23867	Sterimol/L: 19.1188

Surface and Volume Properties
Accessible surface: 570.15	Positive charged surface: 389.621	Negative charged surface: 180.529	Volume: 300.375
Hydrophobic surface: 455.288	Hydrophilic surface: 114.862

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:

MMs01050211
CHEMDIV-ZINC06872898