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MMsINC code: MMs02049400

Type: Ionized
Formula: C₁₅H₂₁FN₃O₃+

SMILES:

Fc1ccc(N2CC(NC(OCC[NH+](C)C)=O)CC2=O)cc1

InChI:

InChI=1/C15H20FN3O3/c1-18(2)7-8-22-15(21)17-12-9-14(20)19(10-12)13-5-3-11(16)4-6-13/h3-6,12H,7-10H2,1-2H3,(H,17,21)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8434 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -1.92961	SlogP: -0.1983	Reactive groups: 0

Topological Properties
Globularity: 0.0496433	Sterimol/B1: 2.44914	Sterimol/B2: 3.96543	Sterimol/B3: 4.81976
Sterimol/B4: 5.3198	Sterimol/L: 18.1973

Surface and Volume Properties
Accessible surface: 575.641	Positive charged surface: 417.567	Negative charged surface: 158.074	Volume: 295.625
Hydrophobic surface: 429.149	Hydrophilic surface: 146.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02049399
IFLAB-ZINC04374253