MMsINC Database Search


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MMsINC code: MMs01210962

Type: Neutral
Formula: C₂₃H₂₃F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)Cn1c(C(=O)Nc2cc(ccc2)C)c(C)c(C)c1C

InChI:

InChI=1/C23H23F3N2O/c1-14-7-5-10-20(11-14)27-22(29)21-16(3)15(2)17(4)28(21)13-18-8-6-9-19(12-18)23(24,25)26/h5-12H,13H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.885 kcal/mol

Physical Properties
Molecular Weight: 400.444 g/mol	logS: -5.77772	SlogP: 6.61908	Reactive groups: 0

Topological Properties
Globularity: 0.18563	Sterimol/B1: 2.32766	Sterimol/B2: 4.84916	Sterimol/B3: 5.99648
Sterimol/B4: 7.45524	Sterimol/L: 15.1359

Surface and Volume Properties
Accessible surface: 641.727	Positive charged surface: 333.036	Negative charged surface: 308.691	Volume: 377.25
Hydrophobic surface: 511.988	Hydrophilic surface: 129.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.