MMsINC Database Search


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MMsINC code: MMs02667456

Type: Ionized
Formula: C₁₉H₂₃F₃NO+

SMILES:

FC(F)(F)c1cc(ccc1)C(OCC[NH+](C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H22F3NO/c1-14-7-9-15(10-8-14)18(24-12-11-23(2)3)16-5-4-6-17(13-16)19(20,21)22/h4-10,13,18H,11-12H2,1-3H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6691 kcal/mol

Physical Properties
Molecular Weight: 338.393 g/mol	logS: -4.67295	SlogP: 3.67132	Reactive groups: 0

Topological Properties
Globularity: 0.194723	Sterimol/B1: 1.969	Sterimol/B2: 3.71489	Sterimol/B3: 4.48429
Sterimol/B4: 10.545	Sterimol/L: 13.7287

Surface and Volume Properties
Accessible surface: 610.153	Positive charged surface: 381.573	Negative charged surface: 228.58	Volume: 333
Hydrophobic surface: 462.799	Hydrophilic surface: 147.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02667455
PUBCHEM-ZINC00378183