MMsINC Database Search


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MMsINC code: MMs00960131

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1c(n(nc1C)Cc1ccccc1)C

InChI:

InChI=1/C22H19FN4O2/c1-14-21(15(2)27(25-14)13-16-6-4-3-5-7-16)24-22(28)19-12-20(29-26-19)17-8-10-18(23)11-9-17/h3-12H,13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.705 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.56903	SlogP: 4.86104	Reactive groups: 0

Topological Properties
Globularity: 0.0351936	Sterimol/B1: 2.15474	Sterimol/B2: 2.53862	Sterimol/B3: 4.78512
Sterimol/B4: 7.39453	Sterimol/L: 21.1909

Surface and Volume Properties
Accessible surface: 670.455	Positive charged surface: 360.868	Negative charged surface: 309.586	Volume: 364.125
Hydrophobic surface: 577.971	Hydrophilic surface: 92.484

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.