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MMsINC code: MMs00580233

Type: Ionized
Formula: C₁₆H₁₉FN₃O₃+

SMILES:

Fc1ccc(cc1)C(=O)NC1CC[NH+](CC1)C1CC(=O)NC1=O

InChI:

InChI=1/C16H18FN3O3/c17-11-3-1-10(2-4-11)15(22)18-12-5-7-20(8-6-12)13-9-14(21)19-16(13)23/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6201 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -2.84251	SlogP: -0.9821	Reactive groups: 0

Topological Properties
Globularity: 0.0625901	Sterimol/B1: 2.51729	Sterimol/B2: 2.91256	Sterimol/B3: 4.55583
Sterimol/B4: 4.83384	Sterimol/L: 18.1808

Surface and Volume Properties
Accessible surface: 552.283	Positive charged surface: 341.408	Negative charged surface: 210.875	Volume: 291.125
Hydrophobic surface: 369.807	Hydrophilic surface: 182.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00580232
CHEMBLOCK-ZINC04785274