MMsINC Database Search


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MMsINC code: MMs01453736

Type: Ionized
Formula: C₁₇H₁₆F₅N₂O+

SMILES:

Fc1ccc(F)cc1NC(=O)C[NH+](Cc1ccc(cc1)C(F)(F)F)C

InChI:

InChI=1/C17H15F5N2O/c1-24(9-11-2-4-12(5-3-11)17(20,21)22)10-16(25)23-15-8-13(18)6-7-14(15)19/h2-8H,9-10H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2216 kcal/mol

Physical Properties
Molecular Weight: 359.318 g/mol	logS: -4.87488	SlogP: 3.2149	Reactive groups: 0

Topological Properties
Globularity: 0.0353541	Sterimol/B1: 2.015	Sterimol/B2: 2.89017	Sterimol/B3: 4.86163
Sterimol/B4: 5.69302	Sterimol/L: 18.6584

Surface and Volume Properties
Accessible surface: 577.942	Positive charged surface: 287.757	Negative charged surface: 290.186	Volume: 304.5
Hydrophobic surface: 410.554	Hydrophilic surface: 167.388

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

MMs01453735
ENAMINE-ZINC03455596