MMsINC Database Search


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MMsINC code: MMs01411160

Type: Neutral
Formula: C₁₈H₁₇F₄N₃O₂

SMILES:

Fc1cc(NC(=O)CN(CC(=O)Nc2ccc(cc2)C(F)(F)F)C)ccc1

InChI:

InChI=1/C18H17F4N3O2/c1-25(11-17(27)24-15-4-2-3-13(19)9-15)10-16(26)23-14-7-5-12(6-8-14)18(20,21)22/h2-9H,10-11H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.746 kcal/mol

Physical Properties
Molecular Weight: 383.345 g/mol	logS: -4.83282	SlogP: 3.665	Reactive groups: 0

Topological Properties
Globularity: 0.0222776	Sterimol/B1: 1.969	Sterimol/B2: 3.33836	Sterimol/B3: 4.49406
Sterimol/B4: 5.55553	Sterimol/L: 20.4152

Surface and Volume Properties
Accessible surface: 627.685	Positive charged surface: 334.749	Negative charged surface: 292.937	Volume: 326.375
Hydrophobic surface: 449.264	Hydrophilic surface: 178.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.