MMsINC Database Search


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MMsINC code: MMs02610714

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ccncc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H18N4O/c1-27-19-9-7-18(8-10-19)24-21-15-20(16-11-13-23-14-12-16)25-22(26-21)17-5-3-2-4-6-17/h2-15H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5159 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.0924	SlogP: 4.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0146124	Sterimol/B1: 2.55403	Sterimol/B2: 3.27265	Sterimol/B3: 4.72663
Sterimol/B4: 8.50324	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 620.485	Positive charged surface: 396.038	Negative charged surface: 213.38	Volume: 346.75
Hydrophobic surface: 544.915	Hydrophilic surface: 75.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.