MMsINC Database Search


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MMsINC code: MMs01130378

Type: Neutral
Formula: C₂₁H₂₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)Nc1cc(C(=O)N(CC)CC)c(N(C)C)cc1

InChI:

InChI=1/C21H24F3N3O2/c1-5-27(6-2)20(29)17-13-16(11-12-18(17)26(3)4)25-19(28)14-7-9-15(10-8-14)21(22,23)24/h7-13H,5-6H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.011 kcal/mol

Physical Properties
Molecular Weight: 407.436 g/mol	logS: -5.03339	SlogP: 4.8172	Reactive groups: 0

Topological Properties
Globularity: 0.0880295	Sterimol/B1: 2.31178	Sterimol/B2: 3.17233	Sterimol/B3: 5.71798
Sterimol/B4: 9.27528	Sterimol/L: 17.1207

Surface and Volume Properties
Accessible surface: 660.488	Positive charged surface: 392.359	Negative charged surface: 268.129	Volume: 373.25
Hydrophobic surface: 460.601	Hydrophilic surface: 199.887

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: no related molecules available.