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MMsINC code: MMs00279420

Type: Ionized
Formula: C₁₅H₂₁FN₃O₂+

SMILES:

Fc1ccc(NC(=O)C(=O)NCC2[NH+](CCC2)CC)cc1

InChI:

InChI=1/C15H20FN3O2/c1-2-19-9-3-4-13(19)10-17-14(20)15(21)18-12-7-5-11(16)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,17,20)(H,18,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1732 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -2.80761	SlogP: -0.0524	Reactive groups: 0

Topological Properties
Globularity: 0.0500992	Sterimol/B1: 2.45318	Sterimol/B2: 2.76621	Sterimol/B3: 4.41496
Sterimol/B4: 5.48277	Sterimol/L: 18.0759

Surface and Volume Properties
Accessible surface: 543.977	Positive charged surface: 364.282	Negative charged surface: 179.695	Volume: 287.875
Hydrophobic surface: 416.676	Hydrophilic surface: 127.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00279419
ASINEX-ZINC02854919