MMsINC Database Search


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MMsINC code: MMs01827286

Type: Neutral
Formula: C₂₃H₁₉F₂N₃O

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2ccc(OCCC)cc2)ccc1F

InChI:

InChI=1/C23H19F2N3O/c1-2-13-29-17-10-7-15(8-11-17)22-27-21-6-4-3-5-18(21)23(28-22)26-16-9-12-19(24)20(25)14-16/h3-12,14H,2,13H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9181 kcal/mol

Physical Properties
Molecular Weight: 391.421 g/mol	logS: -7.92098	SlogP: 6.1074	Reactive groups: 0

Topological Properties
Globularity: 0.0158383	Sterimol/B1: 2.59829	Sterimol/B2: 3.107	Sterimol/B3: 6.44326
Sterimol/B4: 6.91487	Sterimol/L: 18.5691

Surface and Volume Properties
Accessible surface: 659.52	Positive charged surface: 361.715	Negative charged surface: 287.424	Volume: 363.625
Hydrophobic surface: 590.332	Hydrophilic surface: 69.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.