MMsINC Database Search


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MMsINC code: MMs01431370

Type: Ionized
Formula: C₁₇H₁₇F₄N₂O+

SMILES:

Fc1ccccc1C[NH+](CC(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C17H16F4N2O/c1-23(10-12-5-2-3-8-15(12)18)11-16(24)22-14-7-4-6-13(9-14)17(19,20)21/h2-9H,10-11H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3125 kcal/mol

Physical Properties
Molecular Weight: 341.328 g/mol	logS: -4.5799	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 0.032058	Sterimol/B1: 1.969	Sterimol/B2: 3.25761	Sterimol/B3: 4.80957
Sterimol/B4: 5.09841	Sterimol/L: 18.41

Surface and Volume Properties
Accessible surface: 578.327	Positive charged surface: 303.072	Negative charged surface: 275.255	Volume: 303.375
Hydrophobic surface: 412.025	Hydrophilic surface: 166.302

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:

MMs01431369
ENAMINE-ZINC03420042