MMsINC Database Search


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MMsINC code: MMs01684496

Type: Neutral
Formula: C₂₃H₁₉FN₄O

SMILES:

Fc1ccc(-n2nc(-c3ccc(cc3)C)c(c2)C(=O)Nc2ncccc2C)cc1

InChI:

InChI=1/C23H19FN4O/c1-15-5-7-17(8-6-15)21-20(23(29)26-22-16(2)4-3-13-25-22)14-28(27-21)19-11-9-18(24)10-12-19/h3-14H,1-2H3,(H,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.871 kcal/mol

Physical Properties
Molecular Weight: 386.43 g/mol	logS: -5.88645	SlogP: 4.94254	Reactive groups: 0

Topological Properties
Globularity: 0.0175066	Sterimol/B1: 2.11269	Sterimol/B2: 2.76374	Sterimol/B3: 2.77582
Sterimol/B4: 13.0877	Sterimol/L: 17.0554

Surface and Volume Properties
Accessible surface: 675.583	Positive charged surface: 371.769	Negative charged surface: 303.814	Volume: 368
Hydrophobic surface: 610.188	Hydrophilic surface: 65.395

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.