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MMsINC code: MMs00415717

Type: Ionized
Formula: C₂₁H₂₃F₂N₂O₂+

SMILES:

Fc1ccc(cc1)C(=O)C1CC[NH+](CC1)CC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H22F2N2O2/c22-18-5-1-15(2-6-18)13-24-20(26)14-25-11-9-17(10-12-25)21(27)16-3-7-19(23)8-4-16/h1-8,17H,9-14H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7644 kcal/mol

Physical Properties
Molecular Weight: 373.423 g/mol	logS: -4.40258	SlogP: 2.0252	Reactive groups: 0

Topological Properties
Globularity: 0.0328107	Sterimol/B1: 3.27472	Sterimol/B2: 3.27702	Sterimol/B3: 3.76991
Sterimol/B4: 5.24805	Sterimol/L: 21.4932

Surface and Volume Properties
Accessible surface: 655.024	Positive charged surface: 398.092	Negative charged surface: 256.932	Volume: 354.75
Hydrophobic surface: 562.376	Hydrophilic surface: 92.648

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

MMs00415716
ASINEX-ZINC04966903