MMsINC Database Search


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MMsINC code: MMs01332973

Type: Neutral
Formula: C₂₃H₂₀F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N(CC)c2ccccc2)=O)ccc1

InChI:

InChI=1/C23H20F3N3O3/c1-2-29(18-10-4-3-5-11-18)20(30)15-32-22(31)19-12-7-13-27-21(19)28-17-9-6-8-16(14-17)23(24,25)26/h3-14H,2,15H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.601 kcal/mol

Physical Properties
Molecular Weight: 443.425 g/mol	logS: -5.71425	SlogP: 5.3654	Reactive groups: 0

Topological Properties
Globularity: 0.0326272	Sterimol/B1: 2.68451	Sterimol/B2: 3.70304	Sterimol/B3: 3.96938
Sterimol/B4: 9.41522	Sterimol/L: 20.364

Surface and Volume Properties
Accessible surface: 712.582	Positive charged surface: 379.418	Negative charged surface: 333.164	Volume: 393.375
Hydrophobic surface: 511.767	Hydrophilic surface: 200.815

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.