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MMsINC code: MMs01379966

Type: Neutral
Formula: C₂₀H₂₁F₂N₂O₃+

SMILES:

FC(F)Oc1ccc(cc1OC)C[NH+](CC(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H20F2N2O3/c1-24(11-13-7-8-18(27-20(21)22)19(9-13)26-2)12-17(25)15-10-23-16-6-4-3-5-14(15)16/h3-10,20,23H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6881 kcal/mol

Physical Properties
Molecular Weight: 375.395 g/mol	logS: -3.80572	SlogP: 3.3618	Reactive groups: 0

Topological Properties
Globularity: 0.0388127	Sterimol/B1: 2.43277	Sterimol/B2: 2.43373	Sterimol/B3: 5.17901
Sterimol/B4: 7.75786	Sterimol/L: 17.8451

Surface and Volume Properties
Accessible surface: 634.915	Positive charged surface: 414.465	Negative charged surface: 214.996	Volume: 348.5
Hydrophobic surface: 451.276	Hydrophilic surface: 183.639

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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Ions/Tautomers related molecules

MMs01379967
ENAMINE-ZINC03336224