MMsINC Database Search


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MMsINC code: MMs01378360

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)C(=O)C2=CC(=O)Nc3c2cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.609 kcal/mol

Physical Properties
Molecular Weight: 401.388 g/mol	logS: -5.2185	SlogP: 3.7012	Reactive groups: 0

Topological Properties
Globularity: 0.164028	Sterimol/B1: 2.45704	Sterimol/B2: 3.14844	Sterimol/B3: 6.57847
Sterimol/B4: 7.23428	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 609.4	Positive charged surface: 311.98	Negative charged surface: 297.42	Volume: 348.125
Hydrophobic surface: 391.626	Hydrophilic surface: 217.774

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.