MMsINC Database Search


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MMsINC code: MMs01432760

Type: Neutral
Formula: C₂₀H₁₇F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C20H17F3N4O2/c21-20(22,23)13-5-6-17(24-12-13)26-7-9-27(10-8-26)19(29)15-11-18(28)25-16-4-2-1-3-14(15)16/h1-6,11-12H,7-10H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.052 kcal/mol

Physical Properties
Molecular Weight: 402.376 g/mol	logS: -4.27162	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.116586	Sterimol/B1: 2.72256	Sterimol/B2: 2.96774	Sterimol/B3: 5.37462
Sterimol/B4: 7.38609	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 607.778	Positive charged surface: 332.862	Negative charged surface: 274.917	Volume: 341.875
Hydrophobic surface: 379.77	Hydrophilic surface: 228.008

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.