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MMsINC code: MMs01177848

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1cc(ccc1)-c1nc(OCC)nn1-c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C23H19FN4O2/c1-2-30-23-26-21(17-9-6-10-18(24)15-17)28(27-23)20-13-11-19(12-14-20)25-22(29)16-7-4-3-5-8-16/h3-15H,2H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.957 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -7.63121	SlogP: 4.7244	Reactive groups: 0

Topological Properties
Globularity: 0.0422239	Sterimol/B1: 2.17543	Sterimol/B2: 3.44586	Sterimol/B3: 3.77076
Sterimol/B4: 9.5226	Sterimol/L: 21.089

Surface and Volume Properties
Accessible surface: 687.328	Positive charged surface: 386.387	Negative charged surface: 300.941	Volume: 375.375
Hydrophobic surface: 577.46	Hydrophilic surface: 109.868

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.