MMsINC Database Search


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MMsINC code: MMs00383150

Type: Neutral
Formula: C₂₁H₂₃F₃N₄O

SMILES:

FC(F)(F)c1ccc(cc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1CCCC

InChI:

InChI=1/C21H23F3N4O/c1-4-5-6-19-27-18-11-17(26-14(3)29)13(2)25-20(18)28(19)12-15-7-9-16(10-8-15)21(22,23)24/h7-11H,4-6,12H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3419 kcal/mol

Physical Properties
Molecular Weight: 404.436 g/mol	logS: -6.2493	SlogP: 5.68569	Reactive groups: 0

Topological Properties
Globularity: 0.0911617	Sterimol/B1: 2.31475	Sterimol/B2: 3.52103	Sterimol/B3: 4.46917
Sterimol/B4: 12.2187	Sterimol/L: 15.8173

Surface and Volume Properties
Accessible surface: 677.608	Positive charged surface: 386.908	Negative charged surface: 290.699	Volume: 370
Hydrophobic surface: 472.612	Hydrophilic surface: 204.996

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.