MMsINC Database Search


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MMsINC code: MMs02612385

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C21H18F3N3O2/c22-21(23,24)17-3-1-2-15(12-17)19(28)26-8-10-27(11-9-26)20(29)16-5-4-14-6-7-25-18(14)13-16/h1-7,12-13,25H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.741 kcal/mol

Physical Properties
Molecular Weight: 401.388 g/mol	logS: -4.75479	SlogP: 4.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0835644	Sterimol/B1: 2.22702	Sterimol/B2: 3.95279	Sterimol/B3: 5.44564
Sterimol/B4: 7.35831	Sterimol/L: 16.7011

Surface and Volume Properties
Accessible surface: 628.286	Positive charged surface: 318.313	Negative charged surface: 304.191	Volume: 347.875
Hydrophobic surface: 406.136	Hydrophilic surface: 222.15

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.