MMsINC Database Search


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MMsINC code: MMs01431369

Type: Neutral
Formula: C₁₇H₁₆F₄N₂O

SMILES:

Fc1ccccc1CN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.053 kcal/mol

Physical Properties
Molecular Weight: 340.32 g/mol	logS: -4.60429	SlogP: 4.4929	Reactive groups: 0

Topological Properties
Globularity: 0.0511597	Sterimol/B1: 2.08272	Sterimol/B2: 3.0824	Sterimol/B3: 4.70297
Sterimol/B4: 5.22725	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 561.302	Positive charged surface: 295.329	Negative charged surface: 265.973	Volume: 294.625
Hydrophobic surface: 416.258	Hydrophilic surface: 145.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs01431370
ENAMINE-ZINC03420042