MMsINC Database Search


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MMsINC code: MMs02171001

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)N1CCC(CC1)C(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.246 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -3.77763	SlogP: 4.2756	Reactive groups: 0

Topological Properties
Globularity: 0.0319506	Sterimol/B1: 3.19579	Sterimol/B2: 3.49999	Sterimol/B3: 3.82141
Sterimol/B4: 4.40252	Sterimol/L: 21.5288

Surface and Volume Properties
Accessible surface: 621.949	Positive charged surface: 389.752	Negative charged surface: 232.197	Volume: 334.875
Hydrophobic surface: 455.137	Hydrophilic surface: 166.812

Pharmacophoric Properties
Hydrogen bond donors: 1	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.