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MMsINC code: MMs00343206

Type: Ionized
Formula: C₁₅H₂₁FN₃O₂+

SMILES:

Fc1ccccc1NC(=O)C(=O)NCC1[NH+](CCC1)CC

InChI:

InChI=1/C15H20FN3O2/c1-2-19-9-5-6-11(19)10-17-14(20)15(21)18-13-8-4-3-7-12(13)16/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,20)(H,18,21)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1986 kcal/mol

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

Topological Properties
Globularity: 0.0180928	Sterimol/B1: 2.55101	Sterimol/B2: 2.82079	Sterimol/B3: 3.0876
Sterimol/B4: 6.39534	Sterimol/L: 17.8491

Surface and Volume Properties
Accessible surface: 555.21	Positive charged surface: 370.845	Negative charged surface: 184.364	Volume: 286.75
Hydrophobic surface: 423.754	Hydrophilic surface: 131.456

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

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Parent related molecule:

MMs00343205
ASINEX-ZINC04497874