MMsINC Database Search


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MMsINC code: MMs01378259

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)COc1ccc(cc1)C

InChI:

InChI=1/C19H20F3N3O2/c1-14-2-5-16(6-3-14)27-13-18(26)25-10-8-24(9-11-25)17-7-4-15(12-23-17)19(20,21)22/h2-7,12H,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.061 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -3.95602	SlogP: 3.44792	Reactive groups: 0

Topological Properties
Globularity: 0.0375716	Sterimol/B1: 2.14542	Sterimol/B2: 3.24259	Sterimol/B3: 4.18516
Sterimol/B4: 6.77089	Sterimol/L: 20.2498

Surface and Volume Properties
Accessible surface: 635.208	Positive charged surface: 371.092	Negative charged surface: 264.116	Volume: 338.5
Hydrophobic surface: 465.813	Hydrophilic surface: 169.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.