MMsINC Database Search


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MMsINC code: MMs01821509

Type: Neutral
Formula: C₂₃H₂₄F₃N₃O

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)CC(=O)c2c3c(n(C)c2C)cccc3)ccc1

InChI:

InChI=1/C23H24F3N3O/c1-16-22(19-8-3-4-9-20(19)27(16)2)21(30)15-28-10-12-29(13-11-28)18-7-5-6-17(14-18)23(24,25)26/h3-9,14H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.97 kcal/mol

Physical Properties
Molecular Weight: 415.459 g/mol	logS: -5.01212	SlogP: 5.18112	Reactive groups: 0

Topological Properties
Globularity: 0.0423996	Sterimol/B1: 2.07679	Sterimol/B2: 2.82113	Sterimol/B3: 5.08286
Sterimol/B4: 8.25919	Sterimol/L: 19.1141

Surface and Volume Properties
Accessible surface: 669.881	Positive charged surface: 383.859	Negative charged surface: 280.486	Volume: 381.25
Hydrophobic surface: 529.029	Hydrophilic surface: 140.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.