MMsINC Database Search


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MMsINC code: MMs02123444

Type: Neutral
Formula: C₂₄H₂₂F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(Oc2ccc(cc2)C(=O)N2CCN(CC2)c2ccccc2C)nc1

InChI:

InChI=1/C24H22F3N3O2/c1-17-4-2-3-5-21(17)29-12-14-30(15-13-29)23(31)18-6-9-20(10-7-18)32-22-11-8-19(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.744 kcal/mol

Physical Properties
Molecular Weight: 441.453 g/mol	logS: -5.34846	SlogP: 5.47502	Reactive groups: 0

Topological Properties
Globularity: 0.0552044	Sterimol/B1: 2.06029	Sterimol/B2: 4.5704	Sterimol/B3: 4.64737
Sterimol/B4: 6.50589	Sterimol/L: 21.4439

Surface and Volume Properties
Accessible surface: 702.421	Positive charged surface: 396.574	Negative charged surface: 305.846	Volume: 396.875
Hydrophobic surface: 548.051	Hydrophilic surface: 154.37

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.