MMsINC Database Search


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MMsINC code: MMs01868382

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O(CC(=O)Nc1nn(c2nc3c(cc12)cccc3)CC)c1ccccc1

InChI:

InChI=1/C20H18N4O2/c1-2-24-20-16(12-14-8-6-7-11-17(14)21-20)19(23-24)22-18(25)13-26-15-9-4-3-5-10-15/h3-12H,2,13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0359 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -6.07249	SlogP: 3.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0102064	Sterimol/B1: 2.05605	Sterimol/B2: 2.48977	Sterimol/B3: 3.43543
Sterimol/B4: 9.63896	Sterimol/L: 19.5672

Surface and Volume Properties
Accessible surface: 627.873	Positive charged surface: 382.087	Negative charged surface: 235.949	Volume: 329.75
Hydrophobic surface: 519.498	Hydrophilic surface: 108.375

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.