MMsINC Database Search


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MMsINC code: MMs00354534

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Nc1nc(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C20H20N4O2/c1-14-22-18(15-7-5-4-6-8-15)12-20(23-14)24-21-13-16-9-10-17(25-2)11-19(16)26-3/h4-13H,1-3H3,(H,22,23,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.808 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.70926	SlogP: 3.91522	Reactive groups: 0

Topological Properties
Globularity: 0.00398678	Sterimol/B1: 2.01416	Sterimol/B2: 2.39173	Sterimol/B3: 2.51247
Sterimol/B4: 7.93195	Sterimol/L: 21.0559

Surface and Volume Properties
Accessible surface: 631.591	Positive charged surface: 436.01	Negative charged surface: 189.989	Volume: 343.75
Hydrophobic surface: 538.968	Hydrophilic surface: 92.623

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.