MMsINC Database Search


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MMsINC code: MMs02613518

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2ncccc2)-c2ccccc2)cc1

InChI:

InChI=1/C22H18N4O/c1-27-18-12-10-17(11-13-18)24-21-15-20(19-9-5-6-14-23-19)25-22(26-21)16-7-3-2-4-8-16/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)=92.8226 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.0612	SlogP: 4.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0159832	Sterimol/B1: 2.55017	Sterimol/B2: 3.39089	Sterimol/B3: 4.5806
Sterimol/B4: 8.5701	Sterimol/L: 18.5513

Surface and Volume Properties
Accessible surface: 623.617	Positive charged surface: 392.769	Negative charged surface: 225.712	Volume: 347.125
Hydrophobic surface: 551.256	Hydrophilic surface: 72.361

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.