MMsINC Database Search


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MMsINC code: MMs01007672

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O1CCOc2c1cc(Nc1nnc(c3c1cccc3)Cc1ccncc1)cc2

InChI:

InChI=1/C22H18N4O2/c1-2-4-18-17(3-1)19(13-15-7-9-23-10-8-15)25-26-22(18)24-16-5-6-20-21(14-16)28-12-11-27-20/h1-10,14H,11-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.744 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.87633	SlogP: 4.13037	Reactive groups: 0

Topological Properties
Globularity: 0.0735409	Sterimol/B1: 2.81771	Sterimol/B2: 3.32553	Sterimol/B3: 4.53885
Sterimol/B4: 8.89227	Sterimol/L: 16.8603

Surface and Volume Properties
Accessible surface: 619.567	Positive charged surface: 421.38	Negative charged surface: 188.794	Volume: 347.25
Hydrophobic surface: 545.678	Hydrophilic surface: 73.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.