MMsINC Database Search


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MMsINC code: MMs01161680

Type: Neutral
Formula: C₂₁H₁₉F₃N₄O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)N1CCC(CC1)c1onc(n1)-c1ccccc1

InChI:

InChI=1/C21H19F3N4O2/c22-21(23,24)16-8-4-5-9-17(16)25-20(29)28-12-10-15(11-13-28)19-26-18(27-30-19)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1257 kcal/mol

Physical Properties
Molecular Weight: 416.403 g/mol	logS: -6.43391	SlogP: 5.4784	Reactive groups: 0

Topological Properties
Globularity: 0.0382403	Sterimol/B1: 3.68751	Sterimol/B2: 3.83016	Sterimol/B3: 4.51344
Sterimol/B4: 4.91298	Sterimol/L: 21.5121

Surface and Volume Properties
Accessible surface: 652.98	Positive charged surface: 345.815	Negative charged surface: 307.165	Volume: 360.25
Hydrophobic surface: 493.957	Hydrophilic surface: 159.023

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.