MMsINC Database Search


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MMsINC code: MMs01090199

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2384 kcal/mol

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

Topological Properties
Globularity: 0.214461	Sterimol/B1: 2.52718	Sterimol/B2: 3.67613	Sterimol/B3: 5.8113
Sterimol/B4: 9.2279	Sterimol/L: 14.5282

Surface and Volume Properties
Accessible surface: 599.659	Positive charged surface: 337.639	Negative charged surface: 262.02	Volume: 331.875
Hydrophobic surface: 435.273	Hydrophilic surface: 164.386

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.