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MMsINC code: MMs01673776

Type: Neutral
Formula: C₁₉H₂₄F₂NO₃+

SMILES:

FC(F)Oc1c(cccc1OCC)C[NH2+]CCc1ccc(OC)cc1

InChI:

InChI=1/C19H23F2NO3/c1-3-24-17-6-4-5-15(18(17)25-19(20)21)13-22-12-11-14-7-9-16(23-2)10-8-14/h4-10,19,22H,3,11-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7679 kcal/mol

Physical Properties
Molecular Weight: 352.401 g/mol	logS: -3.49258	SlogP: 3.68767	Reactive groups: 0

Topological Properties
Globularity: 0.0231148	Sterimol/B1: 2.8415	Sterimol/B2: 3.17907	Sterimol/B3: 3.39405
Sterimol/B4: 6.91725	Sterimol/L: 21.2174

Surface and Volume Properties
Accessible surface: 638.696	Positive charged surface: 449.818	Negative charged surface: 188.878	Volume: 340.5
Hydrophobic surface: 528.866	Hydrophilic surface: 109.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01673777
ENAMINE-ZINC06558968