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MMsINC code: MMs00258114

Type: Ionized
Formula: C₁₅H₂₁F₂N₂O₃+

SMILES:

FC(F)Oc1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C15H20F2N2O3/c16-15(17)22-13-4-2-12(3-5-13)14(20)18-6-1-7-19-8-10-21-11-9-19/h2-5,15H,1,6-11H2,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1327 kcal/mol

Physical Properties
Molecular Weight: 315.34 g/mol	logS: -2.03201	SlogP: 0.7429	Reactive groups: 0

Topological Properties
Globularity: 0.0642098	Sterimol/B1: 2.37846	Sterimol/B2: 3.19953	Sterimol/B3: 4.88158
Sterimol/B4: 5.02231	Sterimol/L: 18.7087

Surface and Volume Properties
Accessible surface: 574.298	Positive charged surface: 406.627	Negative charged surface: 167.67	Volume: 291.125
Hydrophobic surface: 404.053	Hydrophilic surface: 170.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00258113
ASINEX-ZINC01807260