MMsINC Database Search


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MMsINC code: MMs00768591

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Nc1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C20H20N4O2/c1-14-11-18(15-7-5-4-6-8-15)23-20(22-14)24-21-13-16-9-10-17(25-2)12-19(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)=105.308 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -5.32084	SlogP: 3.91522	Reactive groups: 0

Topological Properties
Globularity: 0.00402731	Sterimol/B1: 2.02036	Sterimol/B2: 2.39076	Sterimol/B3: 2.5124
Sterimol/B4: 8.23257	Sterimol/L: 20.885

Surface and Volume Properties
Accessible surface: 632.456	Positive charged surface: 439.208	Negative charged surface: 187.656	Volume: 343.875
Hydrophobic surface: 543.473	Hydrophilic surface: 88.983

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.