MMsINC Database Search


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MMsINC code: MMs01614938

Type: Neutral
Formula: C₂₁H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(\N=C\2/Oc3cc(N(CC)CC)ccc3C=C/2C(=O)N)ccc1

InChI:

InChI=1/C21H20F3N3O2/c1-3-27(4-2)16-9-8-13-10-17(19(25)28)20(29-18(13)12-16)26-15-7-5-6-14(11-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H2,25,28)/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.708 kcal/mol

Physical Properties
Molecular Weight: 403.404 g/mol	logS: -6.61616	SlogP: 4.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0751732	Sterimol/B1: 3.19852	Sterimol/B2: 3.38481	Sterimol/B3: 5.3487
Sterimol/B4: 6.31999	Sterimol/L: 16.8744

Surface and Volume Properties
Accessible surface: 609.366	Positive charged surface: 340.128	Negative charged surface: 269.237	Volume: 355.5
Hydrophobic surface: 366.197	Hydrophilic surface: 243.169

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.