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MMsINC code: MMs00534144

Type: Neutral
Formula: C₂₂H₁₈N₄O₄

SMILES:

o1nc(nc1-c1ccccc1C(=O)Nc1cccnc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H18N4O4/c1-28-18-10-9-14(12-19(18)29-2)20-25-22(30-26-20)17-8-4-3-7-16(17)21(27)24-15-6-5-11-23-13-15/h3-13H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.463 kcal/mol

Physical Properties
Molecular Weight: 402.41 g/mol	logS: -6.85018	SlogP: 4.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0715887	Sterimol/B1: 2.41836	Sterimol/B2: 6.07599	Sterimol/B3: 6.44026
Sterimol/B4: 7.55085	Sterimol/L: 17.6078

Surface and Volume Properties
Accessible surface: 679.175	Positive charged surface: 465.741	Negative charged surface: 213.434	Volume: 368.625
Hydrophobic surface: 583.09	Hydrophilic surface: 96.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.