MMsINC Database Search


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MMsINC code: MMs00892557

Type: Neutral
Formula: C₂₃H₁₉F₂N₃O

SMILES:

Fc1cc(F)ccc1-n1c2c(nc1C)cc(cc2)C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H19F2N3O/c1-15-27-20-13-17(23(29)26-12-11-16-5-3-2-4-6-16)7-9-22(20)28(15)21-10-8-18(24)14-19(21)25/h2-10,13-14H,11-12H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7957 kcal/mol

Physical Properties
Molecular Weight: 391.421 g/mol	logS: -6.0802	SlogP: 4.58459	Reactive groups: 0

Topological Properties
Globularity: 0.0385817	Sterimol/B1: 2.44481	Sterimol/B2: 3.61638	Sterimol/B3: 3.87576
Sterimol/B4: 7.5873	Sterimol/L: 20.4364

Surface and Volume Properties
Accessible surface: 672.667	Positive charged surface: 358.228	Negative charged surface: 314.439	Volume: 365.75
Hydrophobic surface: 603.453	Hydrophilic surface: 69.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.