MMsINC Database Search


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MMsINC code: MMs00956047

Type: Neutral
Formula: C₂₂H₁₇F₂N₃O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1n2c(nc1-c1ccc(OC)cc1)C=C(C=C2)C

InChI:

InChI=1/C22H17F2N3O2/c1-13-10-11-27-18(12-13)25-20(14-6-8-15(29-2)9-7-14)21(27)26-22(28)19-16(23)4-3-5-17(19)24/h3-12H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.893 kcal/mol

Physical Properties
Molecular Weight: 393.393 g/mol	logS: -6.26289	SlogP: 4.9768	Reactive groups: 0

Topological Properties
Globularity: 0.0328772	Sterimol/B1: 2.8096	Sterimol/B2: 3.1775	Sterimol/B3: 5.42238
Sterimol/B4: 8.35509	Sterimol/L: 16.6212

Surface and Volume Properties
Accessible surface: 630.506	Positive charged surface: 353.409	Negative charged surface: 277.097	Volume: 355.625
Hydrophobic surface: 569.638	Hydrophilic surface: 60.868

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.