MMsINC Database Search


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MMsINC code: MMs03217919

Type: Neutral
Formula: C₂₆H₂₀N₄O

SMILES:

O=C(Nc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1)Nc1ccccc1

InChI:

InChI=1/C26H20N4O/c31-26(28-18-8-2-1-3-9-18)29-20-16-14-19(15-17-20)27-25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25/h1-17H,(H,27,30)(H2,28,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.63 kcal/mol

Physical Properties
Molecular Weight: 404.473 g/mol	logS: -7.30759	SlogP: 6.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0504353	Sterimol/B1: 3.60006	Sterimol/B2: 4.29846	Sterimol/B3: 5.83541
Sterimol/B4: 6.31116	Sterimol/L: 19.6298

Surface and Volume Properties
Accessible surface: 684.824	Positive charged surface: 394.157	Negative charged surface: 284.813	Volume: 393.5
Hydrophobic surface: 586.728	Hydrophilic surface: 98.096

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.