MMsINC Database Search


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MMsINC code: MMs01153036

Type: Neutral
Formula: C₂₃H₂₁F₂N₃O₂

SMILES:

Fc1ccccc1C(=O)Nc1cc(C(=O)NCc2ccc(F)cc2)c(N(C)C)cc1

InChI:

InChI=1/C23H21F2N3O2/c1-28(2)21-12-11-17(27-23(30)18-5-3-4-6-20(18)25)13-19(21)22(29)26-14-15-7-9-16(24)10-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.536 kcal/mol

Physical Properties
Molecular Weight: 409.436 g/mol	logS: -5.78627	SlogP: 4.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0693891	Sterimol/B1: 2.22492	Sterimol/B2: 2.63273	Sterimol/B3: 4.74851
Sterimol/B4: 12.2759	Sterimol/L: 16.0017

Surface and Volume Properties
Accessible surface: 693.328	Positive charged surface: 423.568	Negative charged surface: 269.76	Volume: 380.25
Hydrophobic surface: 624.041	Hydrophilic surface: 69.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.