MMsINC Database Search


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MMsINC code: MMs01090198

Type: Neutral
Formula: C₁₈H₁₇F₄N₃O₃

SMILES:

Fc1ccc(cc1)C(NC(=O)Nc1nccc(c1)C)(C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C18H17F4N3O3/c1-3-28-15(26)17(18(20,21)22,12-4-6-13(19)7-5-12)25-16(27)24-14-10-11(2)8-9-23-14/h4-10H,3H2,1-2H3,(H2,23,24,25,27)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0109 kcal/mol

Physical Properties
Molecular Weight: 399.344 g/mol	logS: -4.83648	SlogP: 4.40292	Reactive groups: 1

Topological Properties
Globularity: 0.221741	Sterimol/B1: 2.46498	Sterimol/B2: 3.02335	Sterimol/B3: 6.11015
Sterimol/B4: 9.40166	Sterimol/L: 14.4139

Surface and Volume Properties
Accessible surface: 602.836	Positive charged surface: 345.397	Negative charged surface: 257.439	Volume: 330.5
Hydrophobic surface: 440.25	Hydrophilic surface: 162.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.