MMsINC Database Search


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MMsINC code: MMs03217783

Type: Neutral
Formula: C₂₆H₂₀N₄O

SMILES:

O=C(Nc1ccc(Nc2c3c(nc4c2cccc4)cc(N)cc3)cc1)c1ccccc1

InChI:

InChI=1/C26H20N4O/c27-18-10-15-22-24(16-18)30-23-9-5-4-8-21(23)25(22)28-19-11-13-20(14-12-19)29-26(31)17-6-2-1-3-7-17/h1-16H,27H2,(H,28,30)(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.152 kcal/mol

Physical Properties
Molecular Weight: 404.473 g/mol	logS: -7.13129	SlogP: 5.9661	Reactive groups: 0

Topological Properties
Globularity: 0.0760239	Sterimol/B1: 3.01742	Sterimol/B2: 5.68318	Sterimol/B3: 5.77057
Sterimol/B4: 7.02662	Sterimol/L: 18.6921

Surface and Volume Properties
Accessible surface: 680.852	Positive charged surface: 389.321	Negative charged surface: 286.915	Volume: 391.75
Hydrophobic surface: 540.743	Hydrophilic surface: 140.109

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.