MMsINC Database Search


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MMsINC code: MMs00893592

Type: Neutral
Formula: C₂₂H₁₈N₄O₄

SMILES:

o1nc(nc1-c1cc(OC)c(OC)cc1)-c1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C22H18N4O4/c1-28-18-8-5-16(13-19(18)29-2)22-25-20(26-30-22)14-3-6-17(7-4-14)24-21(27)15-9-11-23-12-10-15/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)=136.368 kcal/mol

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

Topological Properties
Globularity: 0.00698302	Sterimol/B1: 1.98764	Sterimol/B2: 2.54535	Sterimol/B3: 2.96592
Sterimol/B4: 7.56612	Sterimol/L: 22.537

Surface and Volume Properties
Accessible surface: 692.013	Positive charged surface: 468.469	Negative charged surface: 223.543	Volume: 369.875
Hydrophobic surface: 569.287	Hydrophilic surface: 122.726

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.