MMsINC Database Search


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MMsINC code: MMs01497218

Type: Tautomer
Formula: C₁₆H₂₀F₃N₃O₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C(N1CCN(CC1)C(OCC)=O)C

InChI:

InChI=1/C16H20F3N3O3/c1-3-25-16(24)22-8-6-21(7-9-22)10(2)15(23)20-12-5-4-11(17)13(18)14(12)19/h4-5,10H,3,6-9H2,1-2H3,(H,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1005 kcal/mol

Physical Properties
Molecular Weight: 359.348 g/mol	logS: -3.31646	SlogP: 2.205	Reactive groups: 0

Topological Properties
Globularity: 0.0758971	Sterimol/B1: 2.19771	Sterimol/B2: 2.74795	Sterimol/B3: 4.7483
Sterimol/B4: 7.17455	Sterimol/L: 17.5049

Surface and Volume Properties
Accessible surface: 592.896	Positive charged surface: 387.48	Negative charged surface: 205.416	Volume: 311.5
Hydrophobic surface: 486.035	Hydrophilic surface: 106.861

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01497217
ENAMINE-ZINC03538040